ethyl 3-aminobenzoate

• ChemBase ID: 89621
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O(C(=O)c1cccc(c1)N)CC
• Canonical SMILES: CCOC(=O)c1cccc(c1)N
• InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
• InChIKey: ZMCBYSBVJIMENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-aminobenzoate
• IUPAC Traditional name: tricaine
• Synonyms: Ethyl 3-aminobenzoate; ETHYL-M-AMINO BENZOATE; 3-(Ethoxycarbonyl)aniline; Ethyl 3-aminobenzoate; 3-Aminobenzoic acid ethyl ester; 3-氨基苯甲酸乙酯

Database IDs

• CAS Number: 582-33-2
• EC Number: 209-482-9
• MDL Number: MFCD00007794
• Beilstein Number: 1101967
• PubChem SID: 24894381; 162076486
• PubChem CID: 11400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5035464
• LogD (pH = 7.4): 1.5045915
• Log P: 1.5046048
• Molar Refractivity: 47.5323 cm^3
• Polarizability: 17.729572 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120°C; 27-30°C
• Boiling Point: 172-175 °C/13 mmHg(lit.); 172-175°C/13mm; 294°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.106; 1.107; 1.107 g/mL at 25 °C(lit.)
• Refractive Index: 1.5600; 1.5610; n20/D 1.560(lit.)
• Hydrophobicity(logP): 1.923

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: H2NC6H4CO2C2H5

DETAILS

MP Biomedicals - 05206757

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E10505

Packaging
5, 25 g in glass bottle