(2E)-3-(2-chloro-6-fluorophenyl)prop-2-enoic acid

• ChemBase ID: 57146
• Molecular Formular: C9H6ClFO2
• Molecular Mass: 200.5941432
• Monoisotopic Mass: 200.00403533
• SMILES: C(=C\C(=O)O)/c1c(cccc1F)Cl
• Canonical SMILES: OC(=O)/C=C/c1c(F)cccc1Cl
• InChI: InChI=1S/C9H6ClFO2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)/b5-4+
• InChIKey: NDWALECYVLNBQG-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chloro-6-fluorophenyl)prop-2-enoic acid; 3-(2-chloro-6-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-chloro-6-fluorophenyl)prop-2-enoic acid; 3-(2-chloro-6-fluorophenyl)prop-2-enoic acid
• Synonyms: 2-Chloro-6-fluorocinnamic acid, predominantly trans; trans-2-Chloro-6-fluorocinnamic acid; (2E)-3-(2-Chloro-6-fluorophenyl)acrylic acid; 3-(2-Chloro-6-fluorophenyl)acrylic acid; 2-Chloro-6-fluorocinnamic acid 98%; 2-氯-6-氟肉桂酸, 绝大多数为反式; 反式-2-氯-6-氟肉桂酸

Database IDs

• CAS Number: 392-22-3; 206986-82-5
• MDL Number: MFCD00051582
• Beilstein Number: 3129946
• PubChem SID: 162061909
• PubChem CID: 5324668

CALCULATED PROPERTIES

• Acid pKa: 3.406095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8010884
• LogD (pH = 7.4): -0.5185342
• Log P: 2.8828328
• Molar Refractivity: 48.0811 cm^3
• Polarizability: 17.847574 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165°C; 164-172°C; 165-169 °C(lit.)

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• 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%; 98%
• Linear Formula: ClC6H3(F)CH=CHCO2H

DETAILS

Sigma Aldrich - 419451

Other Notes
Contains varying amounts of anhydride