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Product No: AA9466

3-Cyanoindole, 98%

Name: 3-Cyanoindole
Brand: Chempure

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CAS Number

5457-28-3

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About this item

IUPAC name	1H-indole-3-carbonitrile
canonical smiles	C1=CC=C2C(=C1)C(=CN2)C#N
inchi	InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H
inchi key	CHIFTAQVXHNVRW-UHFFFAOYSA-N
molecular formula	C9H6N2
synonyms	3-Cyanoindole 1H-Indole-3-carbonitrile 5457-28-3 Indole-3-carbonitrile 3-Indolecarbonitrile
Compound Description	3-Cyanoindole is a natural product found in Capparis spinosa, Jeotgalibacillus marinus, and Brassica juncea with data available.

Computed Properties

Molecular Weight:	142.16 g/mol
XLogP3:	2.3
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	1
Rotatable Bond Count:	0
Exact Mass:	142.053098200 g/mol
Monoisotopic Mass:	142.053098200 g/mol
Topological Polar Surface Area:	39.6 Å²
Heavy Atom Count:	11
Formal Charge:	0
Complexity:	191
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

Indole-3-acetic acid

Indole

Dimethyltryptamine

Skatole

Carbazole

Bufotenine

Indole-3-carbinol

Tryptamine

Gramine

Tryptophol

Indole-3-carboxaldehyde

1-Naphthaldehyde

5-Hydroxytryptophol

alpha-Methyltryptamine

3-Indoleacetonitrile

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Acute Tox. 4 (90.91%) Skin Irrit. 2 (100%) Eye Irrit. 2A (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 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (90.91%): 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 (90.91%): 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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Documentation

Certificate of Analysis

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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	1H-indole-3-carbonitrile
canonical smiles	C1=CC=C2C(=C1)C(=CN2)C#N
inchi	InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H
inchi key	CHIFTAQVXHNVRW-UHFFFAOYSA-N
molecular formula	C9H6N2
synonyms	3-Cyanoindole 1H-Indole-3-carbonitrile 5457-28-3 Indole-3-carbonitrile 3-Indolecarbonitrile
Compound Description	3-Cyanoindole is a natural product found in Capparis spinosa, Jeotgalibacillus marinus, and Brassica juncea with data available.

Computed Properties

Molecular Weight:	142.16 g/mol
XLogP3:	2.3
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	1
Rotatable Bond Count:	0
Exact Mass:	142.053098200 g/mol
Monoisotopic Mass:	142.053098200 g/mol
Topological Polar Surface Area:	39.6 Å²
Heavy Atom Count:	11
Formal Charge:	0
Complexity:	191
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

Indole-3-acetic acid

Indole

Dimethyltryptamine

Skatole

Carbazole

Bufotenine

Indole-3-carbinol

Tryptamine

Gramine

Tryptophol

Indole-3-carboxaldehyde

1-Naphthaldehyde

5-Hydroxytryptophol

alpha-Methyltryptamine

3-Indoleacetonitrile

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Acute Tox. 4 (90.91%) Skin Irrit. 2 (100%) Eye Irrit. 2A (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 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (90.91%): 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 (90.91%): 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: AA9466

3-Cyanoindole, 98%

Product No: AA9466

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: AA9466

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?