4-(chloromethyl)-2-methyl-1,3-thiazole hydrochloride

• ChemBase ID: 64099
• Molecular Formular: C5H7Cl2NS
• Molecular Mass: 184.08678
• Monoisotopic Mass: 182.96762559
• SMILES: n1c(csc1C)CCl.Cl
• Canonical SMILES: Cc1nc(cs1)CCl.Cl
• InChI: InChI=1S/C5H6ClNS.ClH/c1-4-7-5(2-6)3-8-4;/h3H,2H2,1H3;1H
• InChIKey: YGKDISJLDVGNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-methyl-1,3-thiazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-2-methyl-1,3-thiazole hydrochloride
• Synonyms: 4-(Chloromethyl)-2-methythiazole Hydrochloride; 2-Methyl-4-(chloromethyl)thiazole Hydrochloride; 4-Chloromethyl-2-methyl-1,3-thiazole, Hydrochloride; 4-(Chloromethyl)-2-methylthiazole hydrochloride; 4-(Chloromethyl)-2-methyl-1,3-thiazole hydrochloride; 4-Chloromethyl-2-methylthiazole hydrochloride; 4-氯甲基-2-甲基噻唑.盐酸盐

Database IDs

• CAS Number: 77470-53-2
• MDL Number: MFCD00067725
• Beilstein Number: 108603
• PubChem SID: 162029838
• PubChem CID: 2734203

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4228355
• LogD (pH = 7.4): 1.4238049
• Log P: 1.4238173
• Molar Refractivity: 35.0518 cm^3
• Polarizability: 13.589625 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Pink Solid
• Melting Point: 135-138°C; 166-168°C; ca 165°C dec.
• Hydrophobicity(logP): 1.547

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Corrosive/Lachrymatory/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%; 98%; TECH
• Salt Data: HCl