4-formylphenyl propanoate

• ChemBase ID: 26128
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(Oc1ccc(C=O)cc1)CC
• Canonical SMILES: CCC(=O)Oc1ccc(cc1)C=O
• InChI: InChI=1S/C10H10O3/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-7H,2H2,1H3
• InChIKey: NKXPJXVTMWLHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylphenyl propanoate
• IUPAC Traditional name: 4-formylphenyl propanoate
• Synonyms: 4-Hydroxybenzaldehyde propionate; 4-Propionyloxybenzaldehyde; 4-Formylphenyl propionate; 4-丙酰氧基苯甲醛

Database IDs

• CAS Number: 50262-48-1
• EC Number: 000-000-0
• MDL Number: MFCD00043522
• Beilstein Number: 2966420
• PubChem SID: 160989435
• PubChem CID: 123519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9935449
• LogD (pH = 7.4): 1.9935449
• Log P: 1.9935449
• Molar Refractivity: 48.4013 cm^3
• Polarizability: 18.497656 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-136°C/0.5mm
• Flash Point: >110°C(230°F)
• Refractive Index: 1.5300

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• Risk Statements: 36/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%