methyl 4-(2-acetamidoethyl)benzoate

• ChemBase ID: 142757
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: CC(=O)NCCc1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CCNC(=O)C
• InChI: InChI=1S/C12H15NO3/c1-9(14)13-8-7-10-3-5-11(6-4-10)12(15)16-2/h3-6H,7-8H2,1-2H3,(H,13,14)
• InChIKey: NNHJGOJEUOUOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-acetamidoethyl)benzoate
• IUPAC Traditional name: methyl 4-(2-acetamidoethyl)benzoate
• Synonyms: 4-(2-Acetylaminoethyl)benzoic acid methyl ester; Methyl 4-(2-acetylaminoethyl)benzoate; 4-(2-乙酰基氨乙基)苯甲酸甲酯

Database IDs

• CAS Number: 870703-69-8
• MDL Number: MFCD08276782
• PubChem SID: 162236983; 24884146
• PubChem CID: 16217974

CALCULATED PROPERTIES

• Acid pKa: 15.419888
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2099988
• LogD (pH = 7.4): 1.209999
• Log P: 1.209999
• Molar Refractivity: 60.7555 cm^3
• Polarizability: 23.328732 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-93 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H3CCONHCH2CH2C6H4CO2CH3

DETAILS

Sigma Aldrich - 656127

Packaging
5 g in glass bottle