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Product No: AA6377

Phenylacetylene, 95%

Name: Phenylacetylene
Brand: Chempure

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CAS Number

536-74-3

Molecular Weight

102.13

Formula

C6H5CCH

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IUPAC name	ethynylbenzene
canonical smiles	C#CC1=CC=CC=C1
inchi	InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
inchi key	UEXCJVNBTNXOEH-UHFFFAOYSA-N
molecular formula	C8H6
synonyms	Ethynylbenzene PHENYLACETYLENE 536-74-3 Phenylethyne ethynyl-benzene
Compound Description	Ethynylbenzene is a member of benzenes. Phenylacetylene is a natural product found in Solanum lycopersicum and Tuber borchii with data available.

Computed Properties

Molecular Weight:	102.13 g/mol
XLogP3:	2.5
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	0
Rotatable Bond Count:	1
Exact Mass:	102.0469501914 g/mol
Monoisotopic Mass:	102.0469501914 g/mol
Topological Polar Surface Area:	0 Å²
Heavy Atom Count:	8
Formal Charge:	0
Complexity:	98.5
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Thymol

Styrene

Carvacrol

Ethylbenzene

Bromobenzene

alpha-Methylstyrene

alpha-PHELLANDRENE

p-CYMENE

Terpinolene

3-Ethylphenol

4-Methylstyrene

N-Nitrosopyrrolidine

4-Isopropylphenol

gamma-Terpinene

alpha-Terpinene

hazard signal	Danger
hazard classes and categories	Flam. Liq. 3 (100%) Asp. Tox. 1 (86.47%) Skin Irrit. 2 (94.2%) Eye Irrit. 2 (97.1%) STOT SE 3 (31.4%)
precautionary statement codes	P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
hazard statements	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H304 (86.47%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] H315 (94.2%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (31.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
hazards summary	Causes focal lung fibrosis, acute pulmonary edema, and hemorrhage in oral lethal-dose studies of rats (LDLo = 10 mL/kg). A skin and strong eye irritant. An aspiration hazard by ingestion (may cause lung damage). Suspected carcinogen. Targets the liver, kidney, and CNS. See Methylacetylene.

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Documentation

Certificate of Analysis

Lot Number

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CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	ethynylbenzene
canonical smiles	C#CC1=CC=CC=C1
inchi	InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
inchi key	UEXCJVNBTNXOEH-UHFFFAOYSA-N
molecular formula	C8H6
synonyms	Ethynylbenzene PHENYLACETYLENE 536-74-3 Phenylethyne ethynyl-benzene
Compound Description	Ethynylbenzene is a member of benzenes. Phenylacetylene is a natural product found in Solanum lycopersicum and Tuber borchii with data available.

Computed Properties

Molecular Weight:	102.13 g/mol
XLogP3:	2.5
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	0
Rotatable Bond Count:	1
Exact Mass:	102.0469501914 g/mol
Monoisotopic Mass:	102.0469501914 g/mol
Topological Polar Surface Area:	0 Å²
Heavy Atom Count:	8
Formal Charge:	0
Complexity:	98.5
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Thymol

Styrene

Carvacrol

Ethylbenzene

Bromobenzene

alpha-Methylstyrene

alpha-PHELLANDRENE

p-CYMENE

Terpinolene

3-Ethylphenol

4-Methylstyrene

N-Nitrosopyrrolidine

4-Isopropylphenol

gamma-Terpinene

alpha-Terpinene

hazard signal	Danger
hazard classes and categories	Flam. Liq. 3 (100%) Asp. Tox. 1 (86.47%) Skin Irrit. 2 (94.2%) Eye Irrit. 2 (97.1%) STOT SE 3 (31.4%)
precautionary statement codes	P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
hazard statements	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H304 (86.47%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] H315 (94.2%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (31.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
hazards summary	Causes focal lung fibrosis, acute pulmonary edema, and hemorrhage in oral lethal-dose studies of rats (LDLo = 10 mL/kg). A skin and strong eye irritant. An aspiration hazard by ingestion (may cause lung damage). Suspected carcinogen. Targets the liver, kidney, and CNS. See Methylacetylene.

Product No: AA6377

Phenylacetylene, 95%

Product No: AA6377

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AA6377

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?