methyl 2-(methylamino)benzoate

• ChemBase ID: 85637
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O(C(=O)c1c(cccc1)NC)C
• Canonical SMILES: COC(=O)c1ccccc1NC
• InChI: InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3
• InChIKey: GVOWHGSUZUUUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methylamino)benzoate
• IUPAC Traditional name: methyl 2-(methylamino)benzoate
• Synonyms: Dimethyl anthranilate; N-Methylanthranilic acid methyl ester; Methyl 2-methylaminobenzoate; Methyl N-methylanthranilate; Methyl N-methylanthranilate; 2-(Methoxycarbonyl)-N-methylaniline; Methyl 2-(methylamino)benzoate; N-甲基邻氨基苯甲酸甲酯; N-甲基邻氨基苯甲酸甲酯

Database IDs

• CAS Number: 85-91-6
• EC Number: 201-642-6
• MDL Number: MFCD00017183
• Beilstein Number: 607217
• PubChem SID: 24901282; 24901283; 24884335; 162072753
• PubChem CID: 6826
• FEMA ID: 2718
• Council of Europe Number: 756c; 2105
• Flavis Number: 9.781

CALCULATED PROPERTIES

• Acid pKa: 19.591175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0993118
• LogD (pH = 7.4): 2.0994985
• Log P: 2.099501
• Molar Refractivity: 48.2771 cm^3
• Polarizability: 17.730164 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17-19 °C(lit.); 17-19°C; 17-19°C
• Boiling Point: 256 °C(lit.); 256-258°C; 256-258°C
• Flash Point: 113 °C; 113°C; 133°C(271°F); 235.4 °F
• Density: 1.126; 1.126 g/mL at 25 °C(lit.); 1.130
• Refractive Index: 1.579; 1.5800; n20/D 1.579(lit.); n20/D 1.580
• Organoleptic: blossom; grape; orange

Safety Information

• Storage Warning: Irritant
• RTECS: CB3500000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95.0% (GC); ≥97%; ≥98%; 98%
• Grade: FG; Kosher; natural; NI; technical
• Linear Formula: 2-(CH3NH)C6H4CO2CH3
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - W271810

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 65820

Packaging
100 mL in glass bottle

Sigma Aldrich - W271802

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in poly drum