4-(chloromethyl)-1,3-thiazole hydrochloride

• ChemBase ID: 13814
• Molecular Formular: C4H5Cl2NS
• Molecular Mass: 170.0602
• Monoisotopic Mass: 168.95197553
• SMILES: c1(ncsc1)CCl.Cl
• Canonical SMILES: ClCc1cscn1.Cl
• InChI: InChI=1S/C4H4ClNS.ClH/c5-1-4-2-7-3-6-4;/h2-3H,1H2;1H
• InChIKey: NVTBASMQHFMANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1,3-thiazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-1,3-thiazole hydrochloride
• Synonyms: 4-(Chloromethyl)-1,3-thiazole hydrochloride; 4-Chloromethylthiazole hydrochloride; 4-(CHLOROMETHYL)THIAZOLE HYDROCHLORIDE

Database IDs

• CAS Number: 7709-58-2; 3364-76-9
• MDL Number: MFCD02094738
• PubChem SID: 160977121
• PubChem CID: 2763289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.300609
• LogD (pH = 7.4): 1.3007507
• Log P: 1.3007525
• Molar Refractivity: 30.6111 cm^3
• Polarizability: 11.847321 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.048

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%
• Salt Data: HCl