4,5-difluoro-2-methylbenzoic acid

• ChemBase ID: 99830
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: O=C(c1c(cc(c(c1)F)F)C)O
• Canonical SMILES: OC(=O)c1cc(F)c(cc1C)F
• InChI: InChI=1S/C8H6F2O2/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: LDMHYYGJZWDBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2-methylbenzoic acid
• IUPAC Traditional name: 4,5-difluoro-2-methylbenzoic acid
• Synonyms: 4,5-Difluoro-2-methylbenzoic acid; 4,5-Difluoro-2-methylbenzoic acid; 4,5-二氟-2-甲基苯甲酸

Database IDs

• CAS Number: 183237-86-7
• EC Number: None
• MDL Number: MFCD08062377
• PubChem SID: 162086077
• PubChem CID: 17760483

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.7152453
• LogD (pH = 7.4): -0.8384896
• Log P: 2.429654
• Molar Refractivity: 38.7882 cm^3
• Polarizability: 13.98504 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.787356
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 117-121°C; 119-121°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%