2-phenylethyl 2-aminobenzoate

• ChemBase ID: 111014
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: Nc1ccccc1C(=O)OCCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1N)OCCc1ccccc1
• InChI: InChI=1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2
• InChIKey: PXWNBAGCFUDYBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl 2-aminobenzoate
• IUPAC Traditional name: 2-phenylethyl 2-aminobenzoate
• Synonyms: Benzyl carbinyl anthranilate; Phenethyl anthranilate; β-PHENYLETHYL ANTHRANILATE; 邻氨基苯甲酸苯乙酯

Database IDs

• CAS Number: 133-18-6
• EC Number: 205-098-0
• MDL Number: MFCD00025190
• PubChem SID: 162096223; 24901350
• PubChem CID: 8615
• FEMA ID: 2859
• Council of Europe Number: 258
• Flavis Number: 9.723

CALCULATED PROPERTIES

• Acid pKa: 19.397844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8107219
• LogD (pH = 7.4): 3.8109286
• Log P: 3.8109312
• Molar Refractivity: 72.1513 cm^3
• Polarizability: 27.329514 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-44 °C(lit.)
• Boiling Point: 226 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Organoleptic: chocolate; honey; iris; fruity; rose; sweet

Safety Information

• RTECS: CB3720000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50/53
• Safety Statements: 26-37/39-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: Kosher
• Linear Formula: 2-(H2N)C6H4CO2CH2CH2C6H5

DETAILS

MP Biomedicals - 05217419

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W285900

Packaging
1 sample in glass bottle
100 g in glass bottle