ethyl 3-chloro-4-ethoxybenzoate

• ChemBase ID: 151897
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: CCOc1ccc(cc1Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)Cl)OCC
• InChI: InChI=1S/C11H13ClO3/c1-3-14-10-6-5-8(7-9(10)12)11(13)15-4-2/h5-7H,3-4H2,1-2H3
• InChIKey: KZVDUPODUCECJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-4-ethoxybenzoate
• IUPAC Traditional name: ethyl 3-chloro-4-ethoxybenzoate
• Synonyms: 3-Chloro-4-ethoxybenzoic acid, ethyl ester; Ethyl 3-chloro-4-ethoxybenzoate; 3-氯-4-乙氧基苯甲酸乙酯

Database IDs

• CAS Number: 480439-11-0
• MDL Number: MFCD05664242
• PubChem SID: 24880438; 162246043
• PubChem CID: 16217241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.136712
• LogD (pH = 7.4): 3.136712
• Log P: 3.136712
• Molar Refractivity: 58.8485 cm^3
• Polarizability: 22.869663 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3CH2OC6H3ClCO2CH2CH3

DETAILS

Sigma Aldrich - 568333

Packaging
5 g in glass bottle