3-Chlorobenzoyl chloride - CAS 618-46-2

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

Catalog:	BB031287
Product Name:	3-Chlorobenzoyl chloride
CAS:	618-46-2
Synonyms:	3-chlorobenzoyl chloride

Technical Data

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Literatures

Computed Properties

IUPAC Name:	3-chlorobenzoyl chloride
Description:	3-Chlorobenzoyl chloride (CAS# 618-46-2) is used in the synthesis of isoquinoline derivatives as potent CRTH2 antagonists in treatment of allergies. Also used in the synthesis of anticancer 2-phenzainamine derivatives.
Molecular Weight:	175.01
Molecular Formula:	C7H4Cl2O
Canonical SMILES:	C1=CC(=CC(=C1)Cl)C(=O)Cl
InChI:	InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H
InChI Key:	WHIHIKVIWVIIER-UHFFFAOYSA-N
Boiling Point:	223-225 °C
Density:	1.36 g/cm³
MDL:	MFCD00000671
LogP:	2.71900

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[17746-05-3]C11H21ClO
Undecanoyl chloride
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

GHS Hazard Statement:	H302 (41.25%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P330, P363, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-112979546-A	Butyrylcholine esterase selective inhibitor and preparation method and application thereof	20210225
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CN-112645875-A	Preparation method of procaterol hydrochloride impurity	20201209
CN-112047917-A	Xanthohumol derivative and preparation method and application thereof	20200912
CN-111777528-A	Preparation method of m-cyanomethyl benzoate	20200708

PMID	Publication Date	Title	Journal
21981827	20111008	The Aspergillus niger multicopper oxidase family: analysis and overexpression of laccase-like encoding genes	Microbial cell factories
21581951	20090117	3-Chloro-N-(diphenyl-carbamothio-yl)benzamide	Acta crystallographica. Section E, Structure reports online

Complexity:	136
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	173.9639201
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	173.9639201
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7