CAS 2037-31-2 3-Chlorothiophenol (HCID 16257)

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Basic information

CAS: 2037-31-2
Standard SMILES: Sc1cccc(Cl)c1
InChIKey: CQJDYPZUDYXHLM-UHFFFAOYSA-N
Molecular formula: C6H5ClS
Average molar mass: 144.62 g/mol
Monoisotopic mass: 143.98004884

Names & identifiers

Preferred name: 3-Chlorothiophenol
IUPAC: 3-chlorobenzenethiol
English name: 3-Chlorothiophenol
Molecular formula: C6H5ClS
Molecular weight: 144.62

Names & synonyms

3-ChlorothiophenolBenzenethiol, 3-chloro-m-ChlorothiophenolB8D2M2DK8RNSC-32020DTXSID7062116RefChem:93546DTXCID9036274218-010-0CQJDYPZUDYXHLM-UHFFFAOYSA-N3-CHLOROBENZENETHIOL2037-31-2

Show more names

CHLOROTHIOPHENOL3-chloro-benzenethio3-Chloro thiophenoleMETA-CHLOROTHIOPHENOL3-Chlorothiophenol 96%3-Chlorothiophenol,97%

3-chlorobenzene-1-thiolm-ChlorobenzenethiolBenzenethiol, m-chloro-MFCD000048393-Chloro-benzenethiolNSC32020EINECS 218-010-0UNII-B8D2M2DK8R

Database identifiers

CAS: 2037-31-2
PubChem CID: 16257
DTXSID: DTXSID7062116
ChEMBL: CHEMBL332620
UNII: B8D2M2DK8R
EC Number: 218-010-0
Nikkaji: J236.237F

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 74.9

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

LogP2.47

Physicochemical properties

Melting point: 298.7 · 298.7-304.3 °C (decomp)
Boiling point: 110 °C30 · 110 °C30 mm Hg(lit.)
Density: 1.245 g/mL · 1.245 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.6021(lit.)
Flash point: 194 °F · 194 °F
storage temp.: 2 · Storage temp. 2-8°C
pka: 5.83 · 5.83±0.10(Predicted)
form: Liquid
Specific Gravity: 1.261 · 1.261.245
color: Clear colorless to light yellow
Sensitive: Stench/Lachrymatory
BRN: 1854087 · 1854087

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

Safety data

wgk: 3
tsca: TSCA listed
ridadr: UN 1760 8/PG 2
hs_code: 29309090
risk_code: 34-36/37-20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS06
hazard_code: C,Xi
hazard_note: Corrosive/Lachrymatory/Stench
safety_code: 23-26-36/37/39-45-27-36
hazard_class: 8
packing_group: III
Hazard statements: H301-H318-H227-H302-H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Precautionary statements