methyl 5-chloro-2-hydroxybenzoate

• ChemBase ID: 45283
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: c1(C(=O)OC)c(ccc(c1)Cl)O
• Canonical SMILES: COC(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
• InChIKey: KJWHRMZKJXOWFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-hydroxybenzoate
• IUPAC Traditional name: methyl 5-chloro-2-hydroxybenzoate
• Synonyms: 5-Chloro-2-hydroxybenzoic acid methyl ester; Methyl 5-chlorosalicylate; Methyl 5-chloro-2-hydroxybenzoate; Methyl 5-chlorosalicylate; Methyl 5-chloro-2-hydroxybenzoate; 5-氯-2-羟基苯甲酸甲酯; 5-氯水杨酸甲酯

Database IDs

• CAS Number: 4068-78-4
• EC Number: 223-778-5
• MDL Number: MFCD00016461
• PubChem SID: 162050046; 24850114
• PubChem CID: 77684

CALCULATED PROPERTIES

• Acid pKa: 9.188397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9271138
• LogD (pH = 7.4): 2.9202464
• Log P: 2.9272022
• Molar Refractivity: 44.869 cm^3
• Polarizability: 17.296558 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-43°C; 44-48°C; 46 - 48°C; 46-50 °C(lit.)
• Flash Point: >110°C(230°F)
• Hydrophobicity(logP): 3.151

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• 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

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H7ClO3

DETAILS

Sigma Aldrich - 165018

Packaging
100 g in glass bottle