dichloro(2H)ethan(2H)oic acid

• ChemBase ID: 145912
• Molecular Formular: C2H2Cl2O2
• Molecular Mass: 128.94208
• Monoisotopic Mass: 127.94318466
• SMILES: C(C(=O)O)(Cl)Cl
• Canonical SMILES: ClC(C(=O)O)Cl
• InChI: InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
• InChIKey: JXTHNDFMNIQAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(^2H)ethan(^2H)oic acid
• IUPAC Traditional name: dichloro(^2H)ethan(^2H)oic acid
• Synonyms: Dichloroacetic acid-d2; 二氯乙酸-d2

Database IDs

• CAS Number: 63403-57-6
• MDL Number: MFCD00190418
• PubChem SID: 24872080; 162240112
• PubChem CID: 16213287

CALCULATED PROPERTIES

• Acid pKa: 2.2969742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9773304
• LogD (pH = 7.4): -2.4598467
• Log P: 1.0581826
• Molar Refractivity: 22.6195 cm^3
• Polarizability: 9.18771 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 9-11 °C(lit.)
• Boiling Point: 194 °C(lit.)
• Density: 1.587 g/mL at 25 °C
• Refractive Index: n20/D 1.4663(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 1764
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 35-50
• Safety Statements: 26-45-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• RID/ADR: UN 1764 8/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 130.91 by atom % calculation
• Linear Formula: Cl2CDCO2D

DETAILS

Sigma Aldrich - 485470

Packaging
10 g 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.