2,2,2-trichloro-1-phenylethan-1-ol

• ChemBase ID: 264135
• Molecular Formular: C8H7Cl3O
• Molecular Mass: 225.49958
• Monoisotopic Mass: 223.95624788
• SMILES: C(C(c1ccccc1)O)(Cl)(Cl)Cl
• Canonical SMILES: OC(C(Cl)(Cl)Cl)c1ccccc1
• InChI: InChI=1S/C8H7Cl3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H
• InChIKey: ABFRBTDJEKZSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-phenylethan-1-ol
• IUPAC Traditional name: 2,2,2-trichloro-1-phenylethanol
• Synonyms: 2,2,2-trichloro-1-phenylethan-1-ol; 2,2,2-Trichloro-1-phenylethanol; Phenyl trichloromethyl carbinol; 2,2,2-Trichloro-1-phenylethanol; 2,2,2-三氯-1-苯基乙醇

Database IDs

• CAS Number: 2000-43-3
• EC Number: 217-887-7
• MDL Number: MFCD00043571
• Beilstein Number: 510385
• PubChem SID: 164320045
• PubChem CID: 16150

CALCULATED PROPERTIES

• Acid pKa: 11.809025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.840819
• LogD (pH = 7.4): 2.8408022
• Log P: 2.8408191
• Molar Refractivity: 52.4986 cm^3
• Polarizability: 20.232803 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-96°C/0.8mm
• Refractive Index: 1.5690
• Hydrophobicity(logP): 3.192

Safety Information

• RTECS: DP1325000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H303
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P312

Product Information

• Purity: 95%; 97%; 98%