2-Methoxyphenylacetonitrile - CAS 7035-03-2

Name: 2-Methoxyphenylacetonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB034135
Product Name:	2-Methoxyphenylacetonitrile
CAS:	7035-03-2
Synonyms:	2-(2-methoxyphenyl)acetonitrile

Technical Data

IUPAC Name:	2-(2-methoxyphenyl)acetonitrile
Description:	2-Methoxyphenylacetonitrile was used in the synthesis of 2-(1-cyano-1-(2-methoxy)phenyl)methylidene-3-phenylthiazolidine-4,5-dione as possible antibiotic agent. It can also be used to synthesize 6,7-benzomorphan derivatives as antagonists of the NMDA receptor-channel complex.
Molecular Weight:	147.17
Molecular Formula:	C9H9NO
Canonical SMILES:	COC1=CC=CC=C1CC#N
InChI:	InChI=1S/C9H9NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6H2,1H3
InChI Key:	DWJKILXTMUGXOU-UHFFFAOYSA-N
Boiling Point:	143 °C (15 mmHg)
Melting Point:	65-69 °C
Purity:	95 %
Density:	141 g/cm³
Appearance:	White to slightly brown crystalline powder
LogP:	1.76128

GHS Hazard Statement:	H301 (83.33%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
WO-2021143680-A1	Heteroaryl derivative, preparation method therefor, and use thereof	20200116
US-2021047339-A1	Method for preparation of asenapine	20190813
WO-2021027813-A1	Method of preparing asenapine	20190813
US-2020354328-A1	Manufacturing methods and polymorphs of a thiazoline anti-hyperalgesic agent	20190510
US-2020246316-A1	Methods of treating post-surgical pain with a thiazoline anti-hyperalgesic agent	20190201

Complexity:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	147.068413911
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	147.068413911
Rotatable Bond Count:	2
Topological Polar Surface Area:	33 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7