methyl 3-amino-2-methylbenzoate

• ChemBase ID: 10634
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1cc(c(c(c1)C(=O)OC)C)N
• Canonical SMILES: Cc1c(cccc1N)C(=O)OC
• InChI: InChI=1S/C9H11NO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,10H2,1-2H3
• InChIKey: ZOOQFAUFPWXUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-methylbenzoate
• IUPAC Traditional name: methyl 3-amino-2-methylbenzoate
• Synonyms: Methyl 3-amino-2-methylbenzoate; Methyl 3-amino-2-methylbenzoate; 2-Amino-6-(methoxycarbonyl)toluene; 3-(Methoxycarbonyl)-2-methylaniline; 3-氨基-2-甲基苯甲酸甲酯

Database IDs

• CAS Number: 18583-89-6
• MDL Number: MFCD00211328
• PubChem SID: 160973941; 24877739
• PubChem CID: 3801025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6601038
• LogD (pH = 7.4): 1.6612042
• Log P: 1.6612182
• Molar Refractivity: 47.8249 cm^3
• Polarizability: 17.654545 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-105°C/1mm; 300 °C(lit.); 300°C
• Flash Point: 104 °C; 104°C; 219.2 °F
• Density: 1.13; 1.146; 1.146 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.573(lit.)
• Hydrophobicity(logP): 1.843

Safety Information

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

Product Information

• Purity: 95%; 96%; 98%
• Linear Formula: CH3C6H3(NH2)CO2CH3

DETAILS

Sigma Aldrich - 530271

Packaging
25 g in glass bottle