2-chloro(1-13C)acetic acid

• ChemBase ID: 147859
• Molecular Formular: C2H3ClO2
• Molecular Mass: 95.48967484
• Monoisotopic Mass: 94.98551185
• SMILES: C([13C](=O)O)Cl
• Canonical SMILES: O[13C](=O)CCl
• InChI: InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/i2+1
• InChIKey: FOCAUTSVDIKZOP-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro(1-^1^3C)acetic acid
• IUPAC Traditional name: chloro(^1^3C)acetic acid
• Synonyms: Chloroacetic acid-1-13C; 氯乙酸-1-13C

Database IDs

• CAS Number: 1681-52-3
• MDL Number: MFCD00083918
• PubChem SID: 162242041; 24872399
• PubChem CID: 16213395

CALCULATED PROPERTIES

• Acid pKa: 3.05571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0975466
• LogD (pH = 7.4): -3.1535952
• Log P: 0.3139981
• Molar Refractivity: 17.3969 cm^3
• Polarizability: 6.995691 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63 °C(lit.)
• Boiling Point: 189 °C(lit.)
• Flash Point: 126 °C; 258.8 °F
• Density: 1.596 g/mL
• Mass Shift: M+1

Safety Information

• UN Number: 1751
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H400
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 1751 6.1/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 95.48 by atom % calculation
• Linear Formula: ClCH213CO2H

DETAILS

Sigma Aldrich - 488496

Packaging
250 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.