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Product No: AA1699

2-Cyanobenzoic acid, 95%

Name: 2-Cyanobenzoic acid
Brand: Chempure

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CAS Number

3839-22-3

Molecular Weight

147.13

Formula

C8H5NO2

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About this item

IUPAC name	2-cyanobenzoic acid
canonical smiles	C1=CC=C(C(=C1)C#N)C(=O)O
inchi	InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)
inchi key	DTNSDCJFTHMDAK-UHFFFAOYSA-N
molecular formula	C8H5NO2
synonyms	2-Cyanobenzoic acid 3839-22-3 o-Cyanobenzoic acid Benzoic acid, 2-cyano- Cyanobenzoic acid

Computed Properties

Molecular Weight:	147.13 g/mol
XLogP3:	1.2
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	1
Exact Mass:	147.032028402 g/mol
Monoisotopic Mass:	147.032028402 g/mol
Topological Polar Surface Area:	61.1 Å²
Heavy Atom Count:	11
Formal Charge:	0
Complexity:	203
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

Benzoic Acid

Salicylic Acid

Anthranilic acid

Phthalic acid

Quinolinic acid

Aspirin

Endothall

Picolinic acid

2,5-Dihydroxybenzoic acid

2-Hydroxyphenylacetic acid

Dicamba

3-Hydroxybenzoic acid

2-Chlorobenzoic acid

2,4-Dihydroxybenzoic acid

Clopyralid

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (77.78%) Acute Tox. 4 (33.33%) Skin Irrit. 2 (100%) Eye Irrit. 2 (100%) STOT SE 3 (100%)
precautionary statement codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302+H312+H332 (11.11%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (77.78%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (33.33%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (33.33%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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About this item

Documentation

Certificate of Analysis

Lot Number

Require a Sample Certificate of Analysis (COA) ?

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	2-cyanobenzoic acid
canonical smiles	C1=CC=C(C(=C1)C#N)C(=O)O
inchi	InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)
inchi key	DTNSDCJFTHMDAK-UHFFFAOYSA-N
molecular formula	C8H5NO2
synonyms	2-Cyanobenzoic acid 3839-22-3 o-Cyanobenzoic acid Benzoic acid, 2-cyano- Cyanobenzoic acid

Computed Properties

Molecular Weight:	147.13 g/mol
XLogP3:	1.2
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	1
Exact Mass:	147.032028402 g/mol
Monoisotopic Mass:	147.032028402 g/mol
Topological Polar Surface Area:	61.1 Å²
Heavy Atom Count:	11
Formal Charge:	0
Complexity:	203
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

Benzoic Acid

Salicylic Acid

Anthranilic acid

Phthalic acid

Quinolinic acid

Aspirin

Endothall

Picolinic acid

2,5-Dihydroxybenzoic acid

2-Hydroxyphenylacetic acid

Dicamba

3-Hydroxybenzoic acid

2-Chlorobenzoic acid

2,4-Dihydroxybenzoic acid

Clopyralid

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (77.78%) Acute Tox. 4 (33.33%) Skin Irrit. 2 (100%) Eye Irrit. 2 (100%) STOT SE 3 (100%)
precautionary statement codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302+H312+H332 (11.11%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (77.78%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (33.33%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (33.33%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Product No: AA1699

2-Cyanobenzoic acid, 95%

Product No: AA1699

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: AA1699

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?