3-[3-hydroxy(1,2,3-13C3)phenyl]prop-2-enoic acid

• ChemBase ID: 143580
• Molecular Formular: C9H8O3
• Molecular Mass: 167.13598451
• Monoisotopic Mass: 167.05740863
• SMILES: c1c[13c]([13cH][13c](c1)O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/[13c]1ccc[13c]([13cH]1)O
• InChI: InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/i6+1,7+1,8+1
• InChIKey: KKSDGJDHHZEWEP-TTXLGWKISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-hydroxy(1,2,3-^1^3C₃)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[3-hydroxy(1,2,3-^1^3C₃)phenyl]prop-2-enoic acid
• Synonyms: m-Coumaric acid-1,2,3-13C3; 间羟基肉桂酸; 间羟基肉桂酸-1,2,3-13C3

Database IDs

• CAS Number: 1262776-19-1
• MDL Number: MFCD17015236
• PubChem SID: 162237798
• PubChem CID: 71310991

CALCULATED PROPERTIES

• Acid pKa: 4.214954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52792954
• LogD (pH = 7.4): -1.1947176
• Log P: 1.832521
• Molar Refractivity: 45.0408 cm^3
• Polarizability: 16.807705 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 167.11 by atom % calculation
• Linear Formula: HOC6H413CH=13CH13CO2H

DETAILS

Sigma Aldrich - 722839

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.