4-(dimethylamino)-3-fluorobenzoic acid hydrochloride

• ChemBase ID: 262770
• Molecular Formular: C9H11ClFNO2
• Molecular Mass: 219.6405432
• Monoisotopic Mass: 219.0462345
• SMILES: c1(c(ccc(C(=O)O)c1)N(C)C)F.Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)N(C)C.Cl
• InChI: InChI=1S/C9H10FNO2.ClH/c1-11(2)8-4-3-6(9(12)13)5-7(8)10;/h3-5H,1-2H3,(H,12,13);1H
• InChIKey: ANLNBYOZSBLBDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3-fluorobenzoic acid hydrochloride
• IUPAC Traditional name: 4-(dimethylamino)-3-fluorobenzoic acid hydrochloride
• Synonyms: 4-(dimethylamino)-3-fluorobenzoic acid hydrochloride

Database IDs

• MDL Number: MFCD13195876
• PubChem SID: 164318680
• PubChem CID: 45792156

CALCULATED PROPERTIES

• Acid pKa: 4.4073887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75679225
• LogD (pH = 7.4): -1.0007308
• Log P: 1.8815745
• Molar Refractivity: 47.9592 cm^3
• Polarizability: 17.2141 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.477

Product Information

• Purity: 95%