2-chloro-6-methyl-1,3-benzothiazole

• ChemBase ID: 43721
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: n1c(sc2c1ccc(c2)C)Cl
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)Cl
• InChI: InChI=1S/C8H6ClNS/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3
• InChIKey: PAKSGYIFUVNJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-6-methyl-1,3-benzothiazole
• Synonyms: 2-Chloro-6-methylbenzo[d]thiazole; 2-Chloro-6-methyl-1,3-benzothiazole; 2-Chloro-6-methylbenzothiazole; 2-Chloro-6-methyl-benzothiazole; 2-氯-6-甲基苯并噻唑

Database IDs

• CAS Number: 3507-26-4
• MDL Number: MFCD04448821
• PubChem SID: 24884909; 162048484
• PubChem CID: 2049866

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5409043
• LogD (pH = 7.4): 3.5409074
• Log P: 3.5409074
• Molar Refractivity: 47.1958 cm^3
• Polarizability: 19.36417 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-49 °C; 44-49°C; LMS °C
• Flash Point: >110 °C; >110°C; >230 °F
• Partition Coefficient: 3.248

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; >97%; 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C8H6ClNS

DETAILS

Sigma Aldrich - 667374

Packaging
1, 5 g in glass bottle