methyl 2-amino-5-fluorobenzoate

• ChemBase ID: 100881
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: Fc1cc(c(cc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(F)ccc1N
• InChI: InChI=1S/C8H8FNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
• InChIKey: PUDDYSBKCDKATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-fluorobenzoate
• IUPAC Traditional name: methyl 2-amino-5-fluorobenzoate
• Synonyms: 4-Fluoro-2-(methoxycarbonyl)aniline; Methyl 2-amino-5-fluorobenzoate; 2-Amino-5-fluorobenzoic acid methyl ester; Methyl 5-fluoroanthranilate; Methyl 2-amino-5-fluorobenzoate; 2-氨基-5-氟苯甲酸甲酯

Database IDs

• CAS Number: 319-24-4
• EC Number: 000-000-0
• MDL Number: MFCD03791308
• Beilstein Number: 2803210
• PubChem SID: 162086659
• PubChem CID: 2783401

CALCULATED PROPERTIES

• Acid pKa: 19.539492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9404436
• LogD (pH = 7.4): 1.9404981
• Log P: 1.9404987
• Molar Refractivity: 43.0001 cm^3
• Polarizability: 15.632477 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 21-25°C; 30 - 32°C; 34-37°C
• Boiling Point: 100-102°C/0.5mm; 100-102°C/0.5mm
• Flash Point: 132°C; 132°C(269°F)
• Density: 1.26; 1.260
• Hydrophobicity(logP): 2.293

Safety Information

• Storage Warning: Harmful/Irritant
• Risk Statements: 52/53
• Safety Statements: 61
• TSCA Listed: 否
• GHS Hazard statements: H402-H412
• GHS Precautionary statements: P273-P501A

Product Information

• Purity: 95%; 98%