2-Cyanophenylacetic Acid - CAS 18698-99-2

Catalog:	BB014384
Product Name:	2-Cyanophenylacetic Acid
CAS:	18698-99-2
Synonyms:	2-(2-cyanophenyl)acetic acid; 2-(2-cyanophenyl)acetic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-(2-cyanophenyl)acetic acid
Description:	2-Cyanophenylacetic Acid (CAS# 18698-99-2) is used in preparation of tricyclic compounds as ERK inhibitors for treating cancers and autoimmune diseases.
Molecular Weight:	161.16
Molecular Formula:	C9H7NO2
Canonical SMILES:	C1=CC=C(C(=C1)CC(=O)O)C#N
InChI:	InChI=1S/C9H7NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5H2,(H,11,12)
InChI Key:	QLHZKPQKYARBGT-UHFFFAOYSA-N
Boiling Point:	334.4 °C at 760 mmHg
Density:	1.26 g/cm³
Appearance:	Solid
LogP:	1.18538

Publication Number	Title	Priority Date
CN-111285872-A	Indole-2-ketone derivative and preparation method and application thereof	20181206
CN-109320413-B	Preparation method of phenylacetic acid compound	20170801
EP-3604306-A1	Macrocyclic derivative of pyrazol[3,4-d]pyrimidin-3-one, pharmaceutical composition and use thereof	20170323
US-2020377520-A1	Macrocyclic derivative of pyrazol[3,4-d]pyrimidin-3-one, pharmaceutical composition and use thereof	20170323
CN-108863850-A	Biaryl base class compound and its preparation method and application	20170209

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene

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

Complexity:	216
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	161.047678466
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	161.047678466
Rotatable Bond Count:	2
Topological Polar Surface Area:	61.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1