2-(chloromethyl)-1,3-benzothiazole

• ChemBase ID: 40589
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: n1c(sc2c1cccc2)CCl
• Canonical SMILES: ClCc1nc2c(s1)cccc2
• InChI: InChI=1S/C8H6ClNS/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
• InChIKey: SERUZNHRWBXDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(chloromethyl)-1,3-benzothiazole
• Synonyms: 2-(Chloromethyl)-1,3-benzothiazole; 2-(Chloromethyl)benzothiazole

Database IDs

• CAS Number: 37859-43-1
• MDL Number: MFCD05664944
• Beilstein Number: 120805
• PubChem SID: 162045352
• PubChem CID: 304978

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7738297
• LogD (pH = 7.4): 2.7738798
• Log P: 2.7738802
• Molar Refractivity: 46.3226 cm^3
• Polarizability: 19.27709 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102 °C @ 0 mBar; 102°C/0.5mm

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-43
• Safety Statements: 26-36/37-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: >95%; ≥97% (HPLC); 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6ClNS

DETAILS

Sigma Aldrich - 726044

Packaging
500 mg in glass bottle