3-(2-chloro-3-methoxyphenyl)propanoic acid

• ChemBase ID: 140552
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: COc1cccc(c1Cl)CCC(=O)O
• Canonical SMILES: COc1cccc(c1Cl)CCC(=O)O
• InChI: InChI=1S/C10H11ClO3/c1-14-8-4-2-3-7(10(8)11)5-6-9(12)13/h2-4H,5-6H2,1H3,(H,12,13)
• InChIKey: FIOFIGKOEGZNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-3-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(2-chloro-3-methoxyphenyl)propanoic acid
• Synonyms: 3-(2-Chloro-3-methoxyphenyl)propionic acid; 3-(2-氯-3-甲氧苯基)丙酸

Database IDs

• CAS Number: 853331-56-3
• MDL Number: MFCD07799635
• PubChem SID: 162234796
• PubChem CID: 24212094

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.8564522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8542419
• LogD (pH = 7.4): -0.73360866
• Log P: 2.5019362
• Molar Refractivity: 53.2346 cm^3
• Polarizability: 20.822617 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 144-148 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H11ClO3

DETAILS

Sigma Aldrich - 685550

Packaging
1 g in glass bottle