[dichloro(2H3)phenyl](2H2)methanol

• ChemBase ID: 135929
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: c1cc(c(cc1CO)Cl)Cl
• Canonical SMILES: OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2
• InChIKey: FVJIUQSKXOYFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [dichloro(^2H₃)phenyl](^2H₂)methanol
• IUPAC Traditional name: [dichloro(^2H₃)phenyl](^2H₂)methanol
• Synonyms: 3,4-Dichlorobenzyl alcohol-2,5,6-d3,α,α-d2; 3,4-二氯苄醇-2,5,6-d3,α,α-d2

Database IDs

• CAS Number: 1173019-30-1
• MDL Number: MFCD12546075
• PubChem SID: 162230200
• PubChem CID: 71309494

CALCULATED PROPERTIES

• Acid pKa: 14.864543
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4139855
• LogD (pH = 7.4): 2.4139855
• Log P: 2.4139855
• Molar Refractivity: 42.4835 cm^3
• Polarizability: 16.59946 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38 °C
• Flash Point: >113 °C; >235.4 °F
• Mass Shift: M+5

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: 22-37/38-41-51/53
• Safety Statements: 26-36/37/39-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 181.96 by atom % calculation
• Empirical Formula (Hill Notation): C7D5HOCl2

DETAILS

Sigma Aldrich - 708992

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.