3-chlorothiophene

• ChemBase ID: 8380
• Molecular Formular: C4H3ClS
• Molecular Mass: 118.58462
• Monoisotopic Mass: 117.96439878
• SMILES: c1(ccsc1)Cl
• Canonical SMILES: Clc1cscc1
• InChI: InChI=1S/C4H3ClS/c5-4-1-2-6-3-4/h1-3H
• InChIKey: QUBJDMPBDURTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorothiophene
• IUPAC Traditional name: 3-chlorothiophene
• Synonyms: 3-Chlorothiophene; 3-Chlorothiophene; 3-Thienyl chloride; 3-氯噻吩

Database IDs

• CAS Number: 17249-80-8
• EC Number: 000-000-0
• MDL Number: MFCD00043887
• Beilstein Number: 105255
• PubChem SID: 160971687; 24860897
• PubChem CID: 87017

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3577325
• LogD (pH = 7.4): 2.3577325
• Log P: 2.3577325
• Molar Refractivity: 27.9686 cm^3
• Polarizability: 10.898908 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-139 °C(lit.); 137-139°C; 137-139°C
• Flash Point: 37 °C; 37°C; 37°C(98°F); 98.6 °F
• Density: 1.276; 1.276 g/mL at 25 °C(lit.)
• Refractive Index: 1.5520; 1.5530; n20/D 1.553(lit.)
• Hydrophobicity(logP): 2.543

Safety Information

• Storage Warning: Flammable/Harmful/Irritant/Teratogenic/Keep Cold; STENCH, FLAMMABLE
• European Hazard Symbols: Toxic (T)
• UN Number: 1993; UN1992
• German water hazard class: nwg
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 61-10-20/21/22-37/38-41; 61-10-22-37/38-41
• Safety Statements: 53-26-39-45; 53-9-20-23-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335-H360D; H360-H318-H315-H302-H312-H332-H335
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 98%; 98%, may contain up to 2% Dimethyl formamide
• Impurities: <2% N,N-dimethylformamide
• Empirical Formula (Hill Notation): C4H3ClS

DETAILS

Sigma Aldrich - 341061

Packaging
5, 25 g in glass bottle