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

• ChemBase ID: 8502
• Molecular Formular: C9H7FO2
• Molecular Mass: 166.1490832
• Monoisotopic Mass: 166.04300768
• SMILES: c1c(cccc1F)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C9H7FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
• InChIKey: RTSIUKMGSDOSTI-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)prop-2-enoic acid; 3-(3-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)prop-2-enoic acid; 3-(3-fluorophenyl)prop-2-enoic acid
• Synonyms: trans-3-Fluorocinnamic acid; 3-Fluorocinnamic acid; 3-(3-Fluorophenyl)acrylic acid; 3-(3-Fluorophenyl)prop-2-enoic acid; 3-Fluorocinnamic acid 98%; 3-[3-Fluorophenyl]-2-propenoic acid; trans-m-FLUOROCINNAMIC ACID; trans-3-(3-Fluorophenyl)propenoic acid; trans-3-Fluorocinnamic acid; 3-(3-Fluorophenyl)acrylic acid; 反-3-(3-氟苯基)丙烯酸; 反-3-氟肉桂酸; 反-3-氟苯丙烯酸

Database IDs

• CAS Number: 458-46-8; 20595-30-6
• EC Number: 243-902-1; 207-281-0
• MDL Number: MFCD00004383
• Beilstein Number: 1365172
• PubChem SID: 24857469; 160971809
• PubChem CID: 1551219

CALCULATED PROPERTIES

• Acid pKa: 3.826563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60224384
• LogD (pH = 7.4): -0.9711939
• Log P: 2.278788
• Molar Refractivity: 43.2763 cm^3
• Polarizability: 15.892316 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164 °C(lit.); 165-168°C; 166-167°C

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 98%
• Linear Formula: FC6H4CH=CHCO2H

DETAILS

MP Biomedicals - 02158100

Purity: 98%

Sigma Aldrich - 290483

Packaging
5, 25 g in glass bottle