methyl 3-aminobenzoate

• ChemBase ID: 62487
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1cc(N)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)N
• InChI: InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3
• InChIKey: VZDNXXPBYLGWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminobenzoate
• IUPAC Traditional name: methyl 3-aminobenzoate
• Synonyms: 3-Amino-benzoic acid methyl ester; Methyl 3-aminobenzoate; Methyl 3-aminobenzoate; 3-Aminobenzoic acid methyl ester; 3-氨基苯甲酸甲酯

Database IDs

• CAS Number: 4518-10-9
• EC Number: 224-842-5
• MDL Number: MFCD00017102
• Beilstein Number: 1101468
• PubChem SID: 162028226; 24845993
• PubChem CID: 78274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1468252
• LogD (pH = 7.4): 1.1477846
• Log P: 1.1477969
• Molar Refractivity: 42.7837 cm^3
• Polarizability: 15.891374 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46 °C; 49-53°C; 49-55°C
• Boiling Point: 170°C/20mm
• Density: 1.232

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C8H9NO2