methyl 2-aminobenzoate

• ChemBase ID: 121846
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(C(=O)OC)c(N)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N
• InChI: InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3
• InChIKey: VAMXMNNIEUEQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminobenzoate
• IUPAC Traditional name: methyl anthranilate
• Synonyms: methyl 2-aminobenzoate; Methyl 2-aminobenzoate; Methyl anthranilate; Methyl anthranilate; Methyl 2-aminobenzoate; Methyl anthranilate; 2-Aminobenzoic acid methyl ester; Anthranilic acid methyl ester; 邻氨基苯甲酸甲酯; 邻氨基苯甲酸甲酯; 氨茴酸甲酯

Database IDs

• CAS Number: 134-20-3
• EC Number: 205-132-4
• MDL Number: MFCD00007710
• Beilstein Number: 606965
• Merck Index: 146020
• PubChem SID: 24854171; 24899149; 24846762; 162216199; 24901247; 24896786; 24901248
• PubChem CID: 8635
• FEMA ID: 2682
• Wikipedia Title: Methyl_anthranilate
• Council of Europe Number: 250c; 250
• Flavis Number: 9.715

CALCULATED PROPERTIES

• Polarizability: 15.892606 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.404528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7976159
• LogD (pH = 7.4): 1.7977946
• Log P: 1.7977968
• Molar Refractivity: 42.7837 cm^3

PROPERTIES

Physical Property

• Melting Point: 24 °C; 24 °C(lit.); 24°C
• Boiling Point: 256 °C; 256 °C(lit.); 260°C
• Flash Point: 104 °C; 123 °C; 123°C(253°F); 253.4 °F
• Auto Ignition Point: 986 °F
• Density: 1.168 g/mL at 25 °C(lit.); 1.170
• Refractive Index: 1.5830; n20/D 1.582(lit.); n20/D 1.583
• Vapor Pressure: 1 mmHg ( 20 °C)
• Organoleptic: chocolate; grape; grapefruit; jasmine; lemon; lime; musty; fruity; floral; citrus; herbaceous; strawberry; sweet; coffee; medicinal; chocolate; grape; grapefruit; jasmine; lemon; lime; musty; fruity; floral; herbaceous; citrus; strawberry; sweet; coffee; medicinal

Safety Information

• RTECS: CB3325000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-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; FCC; FDA 21 CFR (182.60)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); ≥99%; 98%; 99%
• Grade: analytical standard; FG; Halal; Kosher; natural (US); NI; purum; ReagentPlus®
• Packaging: ampule of 100 mg
• Linear Formula: 2-(H2N)C6H4CO2CH3

DETAILS

Sigma Aldrich - W268208

Biochem/physiol Actions
Taste at 2-5 ppm
Other Notes
Natural occurrence: Cocoa, coffee, grape, grapefruit, jasmine, lemon, lime, mandarin, strawberry and tangerine.
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum

Sigma Aldrich - W268216

Biochem/physiol Actions
Taste at 2-5 ppm
General description
Natural Occurrence: Cocoa, coffee, grape, grapefruit, jasmine, lemon, lime, mandarin, strawberry and tangerine.
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 236454

Packaging
50 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - M29703

Packaging
500 g in glass bottle