3-Chlorostyrene - CAS 2039-85-2

Catalog:	BB015892
Product Name:	3-Chlorostyrene
CAS:	2039-85-2
Synonyms:	1-chloro-3-ethenylbenzene; 1-chloro-3-ethenylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1-chloro-3-ethenylbenzene
Description:	3-Chlorostyrene (CAS# 2039-85-2) is a useful research chemical.
Molecular Weight:	138.59
Molecular Formula:	C8H7Cl
Canonical SMILES:	C=CC1=CC(=CC=C1)Cl
InChI:	InChI=1S/C8H7Cl/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2
InChI Key:	BOVQCIDBZXNFEJ-UHFFFAOYSA-N
Boiling Point:	87 °C / 25 mmHg
Flash Point:	63 °C
Purity:	> 98.0 % (GC)
Density:	1.09 g/mL at 25 °C (lit.)
Solubility:	Insol in water
Appearance:	Colorless to almost colorless clear liquid
Storage:	0-10 °C
MDL:	MFCD00000598
LogP:	2.98300
Refractive Index:	n20/D 1.562 (lit.)
Vapor Pressure:	0.98 [mmHg]

Publication Number	Title	Priority Date
CN-113307749-A	Method for synthesizing beta-ketosulfone derivative under mild condition and obtained beta-ketosulfone derivative	20210526
CN-112764331-A	Styrene-acrylic resin type toner and preparation method and application thereof	20210118
CN-112679642-A	Cycloolefin copolymer and preparation method thereof	20201224
CN-112442060-A	Method for synthesizing gamma-amino boric acid ester by copper catalysis	20201223
CN-112321436-A	Method for synthesizing heteroatom-substituted aromatic compound from styrene compound	20201106

PMID	Publication Date	Title	Journal
22258641	20121001	Expression and characterization of styrene monooxygenases of Rhodococcus sp. ST-5 and ST-10 for synthesizing enantiopure (S)-epoxides	Applied microbiology and biotechnology
21567268	20110801	Role of residue 87 in substrate selectivity and regioselectivity of drug-metabolizing cytochrome P450 CYP102A1 M11	Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry
21619852	20110201	[Determination of o-chlorostyrene in the air of workplace by gas chromatography]	Zhonghua lao dong wei sheng zhi ye bing za zhi = Zhonghua laodong weisheng zhiyebing zazhi = Chinese journal of industrial hygiene and occupational diseases
19804982	20091101	Synthesis and in vitro evaluation of pteridine analogues as monoamine oxidase B and nitric oxide synthase inhibitors	Bioorganic & medicinal chemistry
11718725	20011116	Residue size at position 87 of cytochrome P450 BM-3 determines its stereoselectivity in propylbenzene and 3-chlorostyrene oxidation	FEBS letters

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GHS Hazard Statement:	H302 (88.64%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, and P501
Signal Word:	Warning

Complexity:	98.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	138.0236279
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	138.0236279
Rotatable Bond Count:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1