4-(Chloroacetyl)benzonitrile - CAS 40805-50-3

Catalog:	BB055600
Product Name:	4-(Chloroacetyl)benzonitrile
CAS:	40805-50-3
Synonyms:	4-(2-chloroacetyl)benzonitrile; Benzonitrile, 4-(chloroacetyl)-; 4-(chloroacetyl)benzonitrile; 4-cyanophenacyl chloride; 4-(CHLOROACETYL)-BENZONITRILE; 4-(2-chloroacetyl)benzenecarbonitrile; Benzonitrile, 4-(chloroacetyl)- (9CI)

Technical Data

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Computed Properties

IUPAC Name:	4-(2-chloroacetyl)benzonitrile
Molecular Weight:	179.6
Molecular Formula:	C9H6NOCl
Canonical SMILES:	C1=CC(=CC=C1C#N)C(=O)CCl
InChI:	InChI=1S/C9H6ClNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2
InChI Key:	LDHNCFIXYHXVDN-UHFFFAOYSA-N
Melting Point:	92- 95 °C
Solubility:	Chloroform (Sparingly), Methanol (Slightly)
Appearance:	Off-White to Pale Yellow Solid
Storage:	4°C, Inert atmosphere

Publication Number	Title	Priority Date
CN-110606850-A	3-benzo [4,5] imidazo [1,2-a ] pyrazine-1-amine compound and preparation method and application thereof	20190911
WO-2015087094-A1	New arylalkenylpropargylamine derivatives exhibiting neuroprotective action for the treatment of neurodegenerative diseases	20131210
CN-102285967-A	2-arylmethylmercapto-6-(tetrahydroquinoline-1-methyl)-4-pyrimidone derivatives, and preparation method and use thereof	20110607
US-2011087030-A1	Process for the manufacture of enantiomerically pure antifungal azoles as ravuconazole and isavuconazole	20091008
US-8207352-B2	Process for the manufacture of enantiomerically pure antifungal azoles as ravuconazole and isavuconazole	20091008
WO-2011042827-A1	Process for the manufacture of enantiomerically pure antifungal azoles as ravuconazole and isavuconazole	20091008
AU-2002357333-A1	Alpha-(N-SULPHONAMIDO)ACETAMIDE DERIVATIVES AS Beta-AMYLOID INHIBITORS	20011220
AU-2002357333-B2	Alpha-(N-sulphonamido)acetamide derivatives as Beta-amyloid inhibitors	20011220
CA-2471099-C	.alpha.-(n-sulphonamido)acetamide derivatives as .beta.-amyloid inhibitors	20011220
EP-1465861-A1	Alpha-(n-sulphonamido)acetamide derivatives as beta-amyloid inhibitors	20011220

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	210
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.0137915
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	179.0137915
Rotatable Bond Count:	2
Topological Polar Surface Area:	40.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8