4-(Methylthio)benzyl chloride - CAS 874-87-3

Catalog:	BB038496
Product Name:	4-(Methylthio)benzyl chloride
CAS:	874-87-3
Synonyms:	1-(chloromethyl)-4-methylsulfanylbenzene

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Computed Properties

IUPAC Name:	1-(chloromethyl)-4-methylsulfanylbenzene
Description:	4-(Methylthio)benzyl chloride (CAS# 874-87-3) is a useful research chemical.
Molecular Weight:	172.68
Molecular Formula:	C8H9ClS
Canonical SMILES:	CSC1=CC=C(C=C1)CCl
InChI:	InChI=1S/C8H9ClS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
InChI Key:	VWVZFHRDLPHBEG-UHFFFAOYSA-N
Boiling Point:	116 °C / 8 mmHg
Density:	1.170 g/cm³
MDL:	MFCD00270118
LogP:	3.14730

Publication Number	Title	Priority Date
JP-2021102590-A	Hypoxanthine compound	20191226
CN-110540526-A	Carane acidyl 1,2, 3-triazole compound and preparation method and application thereof	20190809
US-2020095425-A1	Fluorescent dye, preparation method therefor and use thereof	20171221
WO-2019119331-A1	Fluorescent dye, preparation method therefor and use thereof	20171221
EP-3744810-A1	Fluorescent dye, preparation method therefor and use thereof	20171221

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	87.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.0113492
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	172.0113492
Rotatable Bond Count:	2
Topological Polar Surface Area:	25.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8