dichloro(2H3)phenol

• ChemBase ID: 146831
• Molecular Formular: C6H4Cl2O
• Molecular Mass: 163.00136
• Monoisotopic Mass: 161.96392011
• SMILES: c1cc(cc(c1O)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
• InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(^2H₃)phenol
• IUPAC Traditional name: dichloro(^2H₃)phenol
• Synonyms: 2,4-Dichlorophenol-3,5,6-d3; 2,4-Dichlorophenol-3,5,6-d3; 2,4-Dichlorophenol-d3; 2,4-二氯苯酚-3,5,6-d3; 2,4-二氯苯酚-3,5,6-d3; 2,4-二氯苯酚-d3

Database IDs

• CAS Number: 93951-74-7
• MDL Number: MFCD00142816
• PubChem SID: 24872287; 162241023; 24868035
• PubChem CID: 16212887

CALCULATED PROPERTIES

• Acid pKa: 7.440408
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8728518
• LogD (pH = 7.4): 2.5992773
• Log P: 2.87777
• Molar Refractivity: 37.6485 cm^3
• Polarizability: 14.746618 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-43 °C(lit.)
• Boiling Point: 209-210 °C(lit.)
• Flash Point: 114 °C; 237.2 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2020
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-24-34-51/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H314-H411
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2020 6.1/PG 3

Product Information

• Grade: analytical standard
• Isotopic Purity: 98 atom % D
• Packaging: ampule of 50 mg
• Mol. Weight: mol wt 165.99 by atom % calculation
• Linear Formula: Cl2C6D3OH

DETAILS

Sigma Aldrich - 487589

Packaging
100 mg in glass bottle
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.