methyl 5-chloro-2-methoxybenzoate

• ChemBase ID: 86989
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: O=C(c1cc(ccc1OC)Cl)OC
• Canonical SMILES: COC(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C9H9ClO3/c1-12-8-4-3-6(10)5-7(8)9(11)13-2/h3-5H,1-2H3
• InChIKey: HPTHYBXMNNGQEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-methoxybenzoate
• IUPAC Traditional name: methyl 5-chloro-2-methoxybenzoate
• Synonyms: methyl 5-chloro-2-methoxybenzoate; 5-Chloro-2-methoxybenzoic acid methyl ester; Methyl 5-chloro-o-anisate; 5-Chloro-2-Methoxy Benzoic acid Methyl Ester; Methyl 5-chloro-2-methoxybenzoate; 5-氯-2- 甲氧基 苯甲酸甲酯; 5-氯-2-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 33924-48-0
• EC Number: 251-743-4
• MDL Number: MFCD00017511
• Beilstein Number: 2719088
• PubChem SID: 162074105; 24849928
• PubChem CID: 118574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4230962
• LogD (pH = 7.4): 2.4230962
• Log P: 2.4230962
• Molar Refractivity: 49.3513 cm^3
• Polarizability: 19.18851 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235-240 °C(lit.); 235-240°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.259; 1.259 g/mL at 25 °C(lit.)
• Refractive Index: 1.5460; n20/D 1.5466(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClC6H3(OCH3)CO2CH3

DETAILS

Sigma Aldrich - 161446

Packaging
50 g in poly bottle