ethyl 3-chloro-4-hydroxybenzoate

• ChemBase ID: 151895
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: CCOC(=O)c1ccc(c(c1)Cl)O
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C9H9ClO3/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5,11H,2H2,1H3
• InChIKey: QBOWIPYEPOVPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-4-hydroxybenzoate
• IUPAC Traditional name: ethyl 3-chloro-4-hydroxybenzoate
• Synonyms: 3-Chloro-4-hydroxybenzoicacid ethyl ester; Ethyl 3-chloro-4-hydroxybenzoate; 3-氯-4-羟基苯酸乙酯

Database IDs

• CAS Number: 16357-41-8
• MDL Number: MFCD05664241
• PubChem SID: 162246041; 24880437
• PubChem CID: 12652105

CALCULATED PROPERTIES

• Acid pKa: 7.006317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6207898
• LogD (pH = 7.4): 2.1014946
• Log P: 2.63401
• Molar Refractivity: 49.6176 cm^3
• Polarizability: 19.142872 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: HOC6H3ClCO2CH2CH3

DETAILS

Sigma Aldrich - 568325

Packaging
5 g in glass bottle