3-(2-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 21686
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=C\C(=O)O)/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/C(=O)O
• InChI: InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
• InChIKey: FEGVSPGUHMGGBO-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)prop-2-enoic acid; (2E)-3-(2-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-methoxyphenyl)prop-2-enoic acid; (2E)-3-(2-methoxyphenyl)prop-2-enoic acid
• Synonyms: 3-(2-Methoxyphenyl)prop-2-enoic acid; 3-(2-Methoxyphenyl)acrylic acid; 2-Methoxycinnamic acid; (E)-3-(2-methoxyphenyl)acrylic acid; 2-Methoxycinnamic acid; (E)-3-(2-Methoxyphenyl)-2-propenoic acid; (2E)-3-(2-Methoxyphenyl)acrylic acid; trans-3-(2-Methoxyphenyl)prop-2-enoic acid; trans-2-Methoxycinnamic acid; 2-Methoxycinnamic acid, predominantly trans; o-METHOXYCINNAMIC ACID; trans-2-Methoxycinnamic acid; 3-(2-甲氧基苯基)丙烯酸; 2-甲氧基肉桂酸; 2-甲氧基肉桂酸，主要为反式; 反式-2-甲氧基肉桂酸

Database IDs

• CAS Number: 1011-54-7; 6099-03-2
• EC Number: 213-785-1; 228-047-4
• MDL Number: MFCD00064238
• Beilstein Number: 2209714; 2209712
• PubChem SID: 24884006; 160984993; 24896635
• PubChem CID: 734154

CALCULATED PROPERTIES

• Acid pKa: 4.1426873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60534585
• LogD (pH = 7.4): -1.0932066
• Log P: 1.978415
• Molar Refractivity: 49.5231 cm^3
• Polarizability: 18.71589 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-186 °C; 183-186 °C(lit.); 183-186°C; 183-186°C; 184°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; 98%; 98+%
• Linear Formula: CH3OC6H4CH=CHCO2H
• Empirical Formula (Hill Notation): C10H10O3

DETAILS

MP Biomedicals - 05206532

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR21169

Predominantly trans

Sigma Aldrich - M13408

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 65400

Packaging
10 g in glass bottle