5-chloro-2-methyl-1,3-benzothiazole

• ChemBase ID: 112224
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: Cc1nc2cc(Cl)ccc2s1
• Canonical SMILES: Clc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C8H6ClNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
• InChIKey: XCALAYIRFYALSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 5-chloro-2-methyl-1,3-benzothiazole
• Synonyms: 5-CHLORO-2-METHYL BENZOTHIAZOLE; 5-Chloro-2-methylbenzothiazole; 5-chloro-2-methyl-1,3-benzothiazole; 5-氯-2-甲基苯并噻唑

Database IDs

• CAS Number: 1006-99-1
• EC Number: 213-746-9
• MDL Number: MFCD00022881
• PubChem SID: 162097214; 24878849
• PubChem CID: 13873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.839846
• LogD (pH = 7.4): 2.8405719
• Log P: 2.8405812
• Molar Refractivity: 46.3742 cm^3
• Polarizability: 19.241756 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C; 65-70 °C(lit.)
• Hydrophobicity(logP): 3.319

Safety Information

• RTECS: DL3325000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H6ClNS

DETAILS

Sigma Aldrich - 545775

Packaging
5, 25 g in glass bottle