2-cyano-3-{4-[(2H)oxy](2H4)phenyl}(2H)prop-2-en(2H)oic acid

• ChemBase ID: 134619
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1cc(ccc1/C=C(/C#N)\C(=O)O)O
• Canonical SMILES: N#C/C(=C/c1ccc(cc1)O)/C(=O)O
• InChI: InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5-
• InChIKey: AFVLVVWMAFSXCK-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-{4-[(^2H)oxy](^2H₄)phenyl}(^2H)prop-2-en(^2H)oic acid
• IUPAC Traditional name: 2-cyano-3-{4-[(^2H)oxy](^2H₄)phenyl}(^2H)prop-2-en(^2H)oic acid
• Synonyms: α-Cyano-4-hydroxycinnamic acid-d7

Database IDs

• CAS Number: 1173097-47-6
• MDL Number: MFCD08702810
• PubChem SID: 162228895
• PubChem CID: 71308835

CALCULATED PROPERTIES

• Acid pKa: 2.3885844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3273188
• LogD (pH = 7.4): -1.9034323
• Log P: 1.6443796
• Molar Refractivity: 50.0944 cm^3
• Polarizability: 18.855902 Å^3
• Polar Surface Area: 81.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-253 °C (dec.)(lit.)
• Mass Shift: M+7

Safety Information

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

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 196.00 by atom % calculation
• Linear Formula: DOC6D4CD=C(CN)CO2D

DETAILS

Sigma Aldrich - 595667

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.