1,1,1-trichloro-2-methylpropan-2-ol

• ChemBase ID: 108561
• Molecular Formular: C4H7Cl3O
• Molecular Mass: 177.45678
• Monoisotopic Mass: 175.95624788
• SMILES: CC(C)(O)C(Cl)(Cl)Cl
• Canonical SMILES: CC(C(Cl)(Cl)Cl)(O)C
• InChI: InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
• InChIKey: OSASVXMJTNOKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trichloro-2-methylpropan-2-ol
• IUPAC Traditional name: chlorobutanol
• Synonyms: Acetone chloroform; Chloretone; 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate; 1,1,1-trichloro-2-methylpropan-2-ol; β,β,β-TRICHLORO-tert-BUTYL ALCOHOL; 1,1,1-trichloro-2-methyl-2-propanol; chlorbutol; chloretol; chloretonl; chlortral; trichloro-tert-butyl alcohol; 1,1,1-trichloro-tert-butyl alcohol; 2-(trichloromethyl)propan-2-ol; tert-Trichlorobutyl alcohol; trichloro-tert-butanol; trichlorisobutylalcohol; 2,2,2-trichloro-1,1-dimethylethanol; Chlorobutanol; 1,1,1-三氯-2-甲基-2-丙醇,半水合物

Database IDs

• CAS Number: 6001-64-5; 1320-66-7; 57-15-8
• EC Number: 200-317-6
• MDL Number: MFCD00004461
• Beilstein Number: 878167
• Merck Index: 142129
• PubChem SID: 162094394
• PubChem CID: 5977
• ATC CODE: A04AD04
• Chemspider ID: 13842993
• KEGG ID: D01942
• Unique Ingredient Identifier: HM4YQM8WRC
• Wikipedia Title: Chlorobutanol

CALCULATED PROPERTIES

• Acid pKa: 12.591131
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7537307
• LogD (pH = 7.4): 1.7537279
• Log P: 1.7537307
• Molar Refractivity: 37.2728 cm^3
• Polarizability: 14.45995 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White solid
• Melting Point: 77 - 79°C; 95–99 °C; 98-100°C(anhy)
• Boiling Point: 167 °C; 167°C
• Flash Point: >100°C(212°F)
• Hydrophobicity(logP): 2.252

Safety Information

• RTECS: UC0175000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%; 98%

DETAILS

MP Biomedicals - 05207865

MP Biomedicals Rare Chemical collection