methyl 4-ethenylbenzoate

• ChemBase ID: 141964
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: COC(=O)c1ccc(cc1)C=C
• Canonical SMILES: COC(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C10H10O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h3-7H,1H2,2H3
• InChIKey: NUMHUJZXKZKUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-ethenylbenzoate
• IUPAC Traditional name: methyl 4-ethenylbenzoate
• Synonyms: 4-Vinylbenzoic acid methyl ester; Methyl 4-vinylbenzoate; METHYL 4-VINYLBENZOATE; 4-乙烯基苯甲酸甲酯

Database IDs

• CAS Number: 1076-96-6
• MDL Number: MFCD00017218
• PubChem SID: 24882852; 162236196
• PubChem CID: 583124

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.713425
• LogD (pH = 7.4): 2.713425
• Log P: 2.713425
• Molar Refractivity: 47.7696 cm^3
• Polarizability: 18.261623 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-37 °C(lit.); 32-37°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37-60
• TSCA Listed: 否
• 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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10O2

DETAILS

Sigma Aldrich - 637408

Packaging
1, 5 g in glass bottle