3-(3-chloro-4-methoxyphenyl)propanoic acid

• ChemBase ID: 141892
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: COc1ccc(cc1Cl)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1Cl)CCC(=O)O
• InChI: InChI=1S/C10H11ClO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)
• InChIKey: MAYOFTZUJPQKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(3-chloro-4-methoxyphenyl)propanoic acid
• Synonyms: 3-(3-Chloro-4-methoxyphenyl)propionic acid; 3-(3-chloro-4-methoxyphenyl)propanoic acid; 3-(3-氯-4-甲氧苯基)丙酸

Database IDs

• CAS Number: 1857-56-3
• MDL Number: MFCD05865217
• PubChem SID: 24882977; 162236125
• PubChem CID: 10889272

CALCULATED PROPERTIES

• Acid pKa: 3.8565657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8543514
• LogD (pH = 7.4): -0.7335529
• Log P: 2.5019362
• Molar Refractivity: 53.2346 cm^3
• Polarizability: 20.820452 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C(lit.)
• Hydrophobicity(logP): 2.445

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): C10H11ClO3

DETAILS

Sigma Aldrich - 638773

Packaging
1, 5 g in glass bottle