1,3-benzothiazole-2-carbonyl chloride

• ChemBase ID: 22319
• Molecular Formular: C8H4ClNOS
• Molecular Mass: 197.64146
• Monoisotopic Mass: 196.97021243
• SMILES: C(=O)(c1sc2c(n1)cccc2)Cl
• Canonical SMILES: ClC(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C8H4ClNOS/c9-7(11)8-10-5-3-1-2-4-6(5)12-8/h1-4H
• InChIKey: AOIGQLLPWDXVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-2-carbonyl chloride
• IUPAC Traditional name: 1,3-benzothiazole-2-carbonyl chloride
• Synonyms: Benzothiazole-2-carbonyl chloride; 1,3-Benzothiazole-2-carbonyl chloride; Benzothiazole-2-carbonyl chloride; 苯并噻唑-2-羰酰氯

Database IDs

• CAS Number: 67748-61-2
• EC Number: 000-000-0
• MDL Number: MFCD03659697
• Beilstein Number: 130990
• PubChem SID: 160985626
• PubChem CID: 2776254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6819289
• LogD (pH = 7.4): 2.681929
• Log P: 2.681929
• Molar Refractivity: 47.7206 cm^3
• Polarizability: 19.415043 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115°C; 113-115°C; 114-118 °C; 180(dec.)°C
• Partition Coefficient: 2.27

Safety Information

• Storage Warning: Corrosive; IRRITANT, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 20/21/22-36; 34
• Safety Statements: 26-45-36/37/39; 7/9-22-24/25-26-36/37-38-51
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H319-H332; H314
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338

Product Information

• Purity: 90%; 95%; 95+%
• Empirical Formula (Hill Notation): C8H4ClNOS

DETAILS

Sigma Aldrich - 708178

Packaging
1 g in glass bottle
250 mg in glass bottle