7-Cyano-1H-indole-3-carboxylic acid - CAS 959238-64-3

Catalog:	BB044340
Product Name:	7-Cyano-1H-indole-3-carboxylic acid
CAS:	959238-64-3
Synonyms:	1H-Indole-3-carboxylic acid, 7-cyano-

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	7-cyano-1H-indole-3-carboxylic acid
Description:	7-Cyano-1H-indole-3-carboxylic acid (CAS# 959238-64-3 ) is a useful research chemical.
Molecular Weight:	186.17
Molecular Formula:	C10H6N2O2
Canonical SMILES:	C1=CC(=C2C(=C1)C(=CN2)C(=O)O)C#N
InChI:	InChI=1S/C10H6N2O2/c11-4-6-2-1-3-7-8(10(13)14)5-12-9(6)7/h1-3,5,12H,(H,13,14)
InChI Key:	ZADAEINCNCNJPT-UHFFFAOYSA-N
Boiling Point:	509.0±30.0 °C (Predicted)
Purity:	≥ 95 %
Density:	1.49±0.1 g/cm³ (Predicted)

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[87-88-7]
Chloranilic acid
[17746-05-3]
Undecanoyl chloride
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene

Indoles

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[116952-58-0]
2-Ethoxycarbonyl-5-methoxytryptamine
[20776-45-8]
5-Benzyloxytryptamine
[53995-78-1]
Ethyl 5,6-dichloro-1H-indole-2-carboxylate
[37033-95-7]
Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate
[879-37-8]
Indole-3-acetamide

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): 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 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	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
Signal Word:	Warning

Complexity:	294
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	186.042927438
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	186.042927438
Rotatable Bond Count:	1
Topological Polar Surface Area:	76.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3