3-chloro-1-benzothiophene-2-carbonyl chloride

• ChemBase ID: 56283
• Molecular Formular: C9H4Cl2OS
• Molecular Mass: 231.09846
• Monoisotopic Mass: 229.93599111
• SMILES: c1(sc2c(c1Cl)cccc2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C9H4Cl2OS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H
• InChIKey: GWKSSMDJEWPKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 3-chloro-1-benzothiophene-2-carbonyl chloride
• Synonyms: 3-Chloro-1-benzothiophene-2-carbonyl chloride; 3-Chlorobenzo[b]thiophene-2-carbonyl chloride; 3-Chlorobenzo[b]thiophene-2-carbonyl chloride; 3-氯苯并[b]噻吩-2-甲酰氯; 3-氯苯并[b]噻吩-2-羰酰氯

Database IDs

• CAS Number: 21815-91-8
• EC Number: 000-000-0
• MDL Number: MFCD00053069
• Beilstein Number: 1309703
• PubChem SID: 24881328; 162061046
• PubChem CID: 519898

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7766674
• LogD (pH = 7.4): 3.7766674
• Log P: 3.7766674
• Molar Refractivity: 55.1017 cm^3
• Polarizability: 22.195227 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-114°C; 112-116 °C

Safety Information

• Storage Warning: IRRITANT; Irritant; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H4Cl2OS

DETAILS

Sigma Aldrich - 593087

Packaging
1, 5 g in glass bottle