3-butoxybenzoyl chloride

• ChemBase ID: 56639
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(=O)(c1cc(OCCCC)ccc1)Cl
• Canonical SMILES: CCCCOc1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C11H13ClO2/c1-2-3-7-14-10-6-4-5-9(8-10)11(12)13/h4-6,8H,2-3,7H2,1H3
• InChIKey: GPWJITZVIMLMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxybenzoyl chloride
• IUPAC Traditional name: 3-butoxybenzoyl chloride
• Synonyms: 3-Butoxybenzoyl chloride

Database IDs

• CAS Number: 89790-29-4
• MDL Number: MFCD11939565
• PubChem SID: 162061402
• PubChem CID: 18470058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3303862
• LogD (pH = 7.4): 3.3303862
• Log P: 3.3303862
• Molar Refractivity: 57.5095 cm^3
• Polarizability: 22.120415 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false