trichloro(2H2)phenol

• ChemBase ID: 134700
• Molecular Formular: C6H3Cl3O
• Molecular Mass: 197.44642
• Monoisotopic Mass: 195.92494776
• SMILES: c1c(c(cc(c1Cl)Cl)Cl)O
• Canonical SMILES: Clc1cc(Cl)c(cc1O)Cl
• InChI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
• InChIKey: LHJGJYXLEPZJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(^2H₂)phenol
• IUPAC Traditional name: trichloro(^2H₂)phenol
• Synonyms: 2,4,5-Trichlorophenol-3,6-d2; 2,4,5-三氯苯酚-3,6-d2

Database IDs

• CAS Number: 93951-82-7
• MDL Number: MFCD00142806
• PubChem SID: 162228976
• PubChem CID: 71308871

CALCULATED PROPERTIES

• Log P: 3.4818146
• Molar Refractivity: 42.4533 cm^3
• Polarizability: 16.730263 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 6.828417
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4620433
• LogD (pH = 7.4): 2.8189888

PROPERTIES

Physical Property

• Melting Point: 67-69 °C(lit.)
• Boiling Point: 248 °C/740 mmHg(lit.)
• Flash Point: 133 °C; 271.4 °F
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/38-50/53
• Safety Statements: 26-28-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• RID/ADR: UN 3077 9/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 199.42 by atom % calculation
• Empirical Formula (Hill Notation): C6HD2Cl3O

DETAILS

Sigma Aldrich - 590789

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.