3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 142157
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: COc1ccc(cc1Cl)/C=C/C(=O)O
• Canonical SMILES: COc1ccc(cc1Cl)/C=C/C(=O)O
• InChI: InChI=1S/C10H9ClO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)
• InChIKey: FFQJKQJQLDOHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid; (2E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid; (2E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid
• Synonyms: 3-Chloro-4-methoxycinnamic acid; (2E)-3-(3-chloro-4-methoxyphenyl)acrylic acid; 3-氯-4-甲氧基肉桂酸

Database IDs

• CAS Number: 58236-76-3
• MDL Number: MFCD05739914
• PubChem SID: 24882976; 162236387
• PubChem CID: 900853

CALCULATED PROPERTIES

• Acid pKa: 3.6738725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7584137
• LogD (pH = 7.4): -0.7333517
• Log P: 2.5824597
• Molar Refractivity: 54.3279 cm^3
• Polarizability: 20.640982 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.781

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H9ClO3

DETAILS

Sigma Aldrich - 638765

Packaging
5 g in glass bottle