3-fluorobenzene-1,2-dicarboxylic acid

• ChemBase ID: 8431
• Molecular Formular: C8H5FO4
• Molecular Mass: 184.1213032
• Monoisotopic Mass: 184.01718686
• SMILES: O=C(O)c1c(C(=O)O)cccc1F
• Canonical SMILES: OC(=O)c1c(F)cccc1C(=O)O
• InChI: InChI=1S/C8H5FO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: BBCQSMSCEJBIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 3-fluorobenzene-1,2-dicarboxylic acid
• Synonyms: 3-Fluoro-1,2-benzenedicarboxylic acid; 3-Fluorophthalic acid; 3-Fluorophthalic acid; 3-Fluorophthalic acid 98%; 3-氟代-1,2-苯二甲酸; 3-氟邻苯二甲酸

Database IDs

• CAS Number: 1583-67-1
• EC Number: 216-433-5
• MDL Number: MFCD00039524
• Beilstein Number: 2616684
• PubChem SID: 160971738; 24860253
• PubChem CID: 345381

CALCULATED PROPERTIES

• Acid pKa: 2.3424587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1573238
• LogD (pH = 7.4): -4.414063
• Log P: 1.4311136
• Molar Refractivity: 40.7868 cm^3
• Polarizability: 14.921747 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-177(dec.)°C; 175-177 °C(lit.); 175-177°C; ca 170°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H3-1,2-(CO2H)2

DETAILS

Sigma Aldrich - 334715

Packaging
5 g in glass bottle