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

• ChemBase ID: 44129
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: n1c(sc2c1ccc(c2)OC)Cl
• Canonical SMILES: COc1ccc2c(c1)sc(n2)Cl
• InChI: InChI=1S/C8H6ClNOS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3
• InChIKey: FVUFTABOJFRHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxy-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-6-methoxy-1,3-benzothiazole
• Synonyms: 2-Chloro-6-methoxy-1,3-benzothiazole; 2-Chloro-6-methoxybenzo[d]thiazole; 2-Chloro-6-methoxybenzothiazole; 2-Chloro-6-methoxy-benzothiazole; 2-Chloro-6-methoxybenzothiazole; 2-CHLORO-6-METHOXYBENZOTHIAZOLE; 2-氯-6-甲氧基苯并噻唑

Database IDs

• CAS Number: 2605-14-3
• MDL Number: MFCD00671510
• PubChem SID: 24884905; 162048892
• PubChem CID: 273132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.869811
• LogD (pH = 7.4): 2.8698149
• Log P: 2.8698149
• Molar Refractivity: 48.6178 cm^3
• Polarizability: 20.127134 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54 °C; 52-54°C; 52-54°C; 52-56 °C; 52-56°C
• Flash Point: >110 °C; >110°C; >230 °F
• Partition Coefficient: 2.906

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319; H302-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6ClNOS

DETAILS

Sigma Aldrich - 667331

Packaging
1, 5 g in glass bottle