CAS 39718-00-8 2-Chlorobenzyl mercaptan (HCID 580759)

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Basic information

CAS: 39718-00-8
Standard SMILES: SCc1ccccc1Cl
InChIKey: WWFIIZLHSNBNTC-UHFFFAOYSA-N
Molecular formula: C7H7ClS
Average molar mass: 158.65 g/mol
Monoisotopic mass: 157.9956989

Names & identifiers

Preferred name: 2-Chlorobenzyl mercaptan
IUPAC: (2-chlorophenyl)methanethiol
English name: 2-Chlorobenzyl mercaptan
Molecular formula: C7H7ClS
Molecular weight: 158.65

Names & synonyms

2-Chlorobenzyl mercaptanRefChem:47039439718-00-82-Chlorobenzenemethanethiol(2-Chlorophenyl)methanethiol2-Chlorobenzylmercaptan2-Chloro benzyl mercaptanMFCD00004868CHEMBL1224556Benzenemethanethiol, 2-chloro-2-chlorobenzylthiolo-chlorobenzylmercaptan

Show more names

O-CHLOROTHIOANISOLE2-CHLOROBENZYL MERCA2-chloro-à-toluenethiolo-chlorotoluene-α-thiolo-chlorotoluene-α-thiolO-CHLOROBENZYL MERCAPTAN2-Chlorobenzylmercaptane2-CHLOR-ALPHA-TOLUENETHIOLo-chlorotoluene-alpha-thiol

2-chlorophenylmethanethiol2-chlorophenyl-methanethiolSCHEMBL646102SCHEMBL1145808(2-Chlorophenyl)methanethiol #(2-chlorophenyl)methane-1-thiol2-Chlorobenzenemethanethiol, 98%DTXSID601380267

Database identifiers

CAS: 39718-00-8
PubChem CID: 580759
DTXSID: DTXSID601380267
ChEMBL: CHEMBL1224556
EC Number: 254-602-5
Nikkaji: J236.253H

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 85

Physicochemical properties

Boiling point: 120 · 120-121 °C/25 mmHg (lit.)
Density: 1.221 g/mL · 1.221 g/mL at 25 °C (lit.)
refractive index: 1.591 · 1.5910
Flash point: 120 · 120-122°C/25mm
form: Liquid
color: Clear colorless to light yellow
Sensitive: Air Sensitive
BRN: 2042183 · 2042183
InChI: InChI=1S/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
InChIKey: WWFIIZLHSNBNTC-UHFFFAOYSA-N
SMILES: C1(CS)=CC=CC=C1Cl
CAS DataBase Reference: 39718 · 39718-00-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Warning
Hazard statements: 227 · H227-H301+H311+H331-H302-H331-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN2810
hs_code: 29309099
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS06,GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H227-H301+H311+H331-H302-H331-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P260-P280h-P309-P310-P210-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P261-P305+P351+P338

Chemistry & industry

Applications

Uses2-Chlorobenzenemethanethiol (2-Chlorobenzyl mercaptan) has been used to preapare monolayer by chemisorption from solution on a gold film vapor deposited on optically polished glass plates.