2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 43929
• Molecular Formular: C7H8ClNS
• Molecular Mass: 173.66312
• Monoisotopic Mass: 173.00659794
• SMILES: n1c(sc2c1CCCC2)Cl
• Canonical SMILES: Clc1nc2c(s1)CCCC2
• InChI: InChI=1S/C7H8ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2
• InChIKey: LDJUCUDNAZQFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-Chloro-4,5,6,7-tetrahydro-1,3-benzothiazole

Database IDs

• CAS Number: 26846-98-0
• MDL Number: MFCD08689787
• PubChem SID: 162048692
• PubChem CID: 9812888

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0046482
• LogD (pH = 7.4): 3.0046623
• Log P: 3.0046625
• Molar Refractivity: 43.2888 cm^3
• Polarizability: 16.60771 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82 °C @ 0.1 mm Hg; 82°C/0.1mm
• Hydrophobicity(logP): 2.82

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%