ethyl 2-aminobenzoate

• ChemBase ID: 90514
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O(C(=O)c1c(cccc1)N)CC
• Canonical SMILES: CCOC(=O)c1ccccc1N
• InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3
• InChIKey: TWLLPUMZVVGILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-aminobenzoate
• IUPAC Traditional name: ethyl 2-aminobenzoate
• Synonyms: Ethyl anthranilate; Ethyl 2-aminobenzoate; Ethyl 2-aminobenzoate; ETHYL ANTHRANILATE; Ethyl 2-aminobenzoate; Anthranilic acid ethyl ester; Ethyl anthranilate; 邻氨基苯甲酸乙酯; 2-氨基苯甲酸乙酯

Database IDs

• CAS Number: 87-25-2
• EC Number: 201-735-1
• MDL Number: MFCD00007711
• Beilstein Number: 878874
• PubChem SID: 24846749; 24901060; 24854596; 162077311
• PubChem CID: 6877
• FEMA ID: 2421
• Council of Europe Number: 251
• Flavis Number: 9.716

CALCULATED PROPERTIES

• Acid pKa: 19.39876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1544092
• LogD (pH = 7.4): 2.1546023
• Log P: 2.1546047
• Molar Refractivity: 47.5323 cm^3
• Polarizability: 17.730812 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13-15 °C(lit.); 13-15°C; 14-15°C
• Boiling Point: 129-130 °C/9 mmHg(lit.); 129-130°C/9mm; 266-268°C
• Flash Point: >110°C; 113 °C; 138°C(280°F); 235.4 °F
• Density: 1.117; 1.117 g/mL at 25 °C(lit.); 1.118; 1.12 g/ml
• Refractive Index: 1.5640; n20/D 1.564; n20/D 1.564(lit.)
• Vapor Density: 5.7 (vs air)
• Organoleptic: blossom; grape; sweet

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: DG2448000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 36/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; 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 (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%; ≥98.0% (GC); ≥99%; 98%; 98+%
• Grade: FG; Halal; Kosher; NI; purum
• Linear Formula: H2NC6H4CO2C2H5

DETAILS

MP Biomedicals - 02101669

1 ml = approx. 1.12 g

Sigma Aldrich - 242977

Packaging
100 g in glass bottle

Sigma Aldrich - W242101

Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum