3-(4-formylphenyl)prop-2-enoic acid

• ChemBase ID: 79399
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: O=Cc1ccc(cc1)/C=C/C(=O)O
• Canonical SMILES: O=Cc1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C10H8O3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-7H,(H,12,13)
• InChIKey: LBOUHDMYVURTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-formylphenyl)prop-2-enoic acid; (2E)-3-(4-formylphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(4-formylphenyl)prop-2-enoic acid; (2E)-3-(4-formylphenyl)prop-2-enoic acid
• Synonyms: 3-(4-Formylphenyl)acrylic acid; 4-Formylcinnamic acid; 4-Formylcinnamic acid, predominantly trans; 4-甲酰肉桂酸，主要为反式

Database IDs

• CAS Number: 23359-08-2
• EC Number: 245-608-9
• MDL Number: MFCD00006955
• PubChem SID: 162044162; 24850768
• PubChem CID: 5357280

CALCULATED PROPERTIES

• Acid pKa: 3.8962858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23931323
• LogD (pH = 7.4): -1.3669175
• Log P: 1.8485886
• Molar Refractivity: 49.6439 cm^3
• Polarizability: 18.094944 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251-254 °C (dec.)(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: HCOC6H4CH=CHCO2H

DETAILS

Apollo Scientific Ltd - OR2186

Predominantly trans

Sigma Aldrich - 178764

Packaging
25 g in poly bottle
5 g in glass bottle