methyl 3-amino-4-methylbenzoate

• ChemBase ID: 69996
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1cc(c(cc1)C)N)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3
• InChIKey: YEPWCJHMSVABPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-methylbenzoate
• IUPAC Traditional name: methyl 3-amino-4-methylbenzoate
• Synonyms: 3-Amino-4-methylbenzoic acid methyl ester; Methyl 3-amino-4-methylbenzoate; Methyl 3-amino-4-methylbenzoate 98%; Methyl 3-amino-p-toluate; Methyl 3-amino-4-methylbenzoate; 3-氨基-4-甲基 苯甲酸甲酯; 3-氨基-对甲苯甲酸甲酯; 3-氨基-4-甲基苯甲酸甲酯

Database IDs

• CAS Number: 18595-18-1
• MDL Number: MFCD00025206
• Beilstein Number: 2088611
• PubChem SID: 162035721; 24882653; 24846175
• PubChem CID: 337778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6603824
• LogD (pH = 7.4): 1.6612077
• Log P: 1.6612182
• Molar Refractivity: 47.8249 cm^3
• Polarizability: 17.653555 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-117 °C(lit.); 113-117°C; 115-117°C

Safety Information

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

Product Information

• Purity: ≥98.0%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H11NO2

DETAILS

Sigma Aldrich - 640603

Packaging
25 g in glass bottle