3-Cyanophenol - CAS 873-62-1

Name: 3-Cyanophenol
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	3-hydroxybenzonitrile
Description:	3-Cyanophenol (CAS# 873-62-1) is an intermediate that can be used for the synthesis of new Serotonin 5-HT1A receptor agonists having Antinociceptive Activity in Vivo.
Molecular Weight:	119.12
Molecular Formula:	C7H5NO
Canonical SMILES:	C1=CC(=CC(=C1)O)C#N
InChI:	InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
InChI Key:	SGHBRHKBCLLVCI-UHFFFAOYSA-N
Boiling Point:	254.3 °C at 760 mmHg
Melting Point:	75-80 °C
Purity:	98 %
Density:	1.22 g/cm³
Appearance:	Almost white to light brown crystalline powder
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00002252
LogP:	1.26388

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
20502845	20100801	Rotational spectra of o-, m-, and p-cyanophenol and internal rotation of p-cyanophenol	Physical chemistry chemical physics : PCCP
19287539	20080101	Characterisation of the substrate specificity of the nitrile hydrolyzing system of the acidotolerant black yeast Exophiala oligosperma R1	Studies in mycology
16913792	20060824	Differing adsorption behavior of environmentally important cyanophenol isomers at the air-water interface	The journal of physical chemistry. B

Complexity:	135
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	119.037113783
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	119.037113783
Rotatable Bond Count:	0
Topological Polar Surface Area:	44 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7