2-chloro-1,3-benzothiazole

• ChemBase ID: 69568
• Molecular Formular: C7H4ClNS
• Molecular Mass: 169.63136
• Monoisotopic Mass: 168.97529781
• SMILES: s1c(nc2c1cccc2)Cl
• Canonical SMILES: Clc1nc2c(s1)cccc2
• InChI: InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
• InChIKey: BSQLQMLFTHJVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-benzothiazole
• IUPAC Traditional name: benzothiazole, 2-chloro-
• Synonyms: 2-Chlorobenzothiazole; 2-Chloro-1,3-benzothiazole 99%; 2-Chlorobenzothiazole; 2-氯苯并噻唑

Database IDs

• CAS Number: 615-20-3
• EC Number: 210-415-0
• MDL Number: MFCD00005776
• Beilstein Number: 116316
• PubChem SID: 24850216; 162035294
• PubChem CID: 11987

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.027484
• LogD (pH = 7.4): 3.027486
• Log P: 3.027486
• Molar Refractivity: 42.1546 cm^3
• Polarizability: 17.604786 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 21-23 °C(lit.); 21-23°C; 30-33°C
• Boiling Point: 141 °C/30 mmHg(lit.); 141°C/30mm
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.303; 1.303 g/mL at 25 °C(lit.); 1.370
• Refractive Index: 1.6370; 1.638; n20/D 1.637(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DL3150000
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 23-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C7H4ClNS

DETAILS

Sigma Aldrich - 167576

Packaging
5, 25 g in glass bottle