methyl 5-chloro-4-acetamido-2-methoxybenzoate

• ChemBase ID: 148013
• Molecular Formular: C11H12ClNO4
• Molecular Mass: 257.67028
• Monoisotopic Mass: 257.04548555
• SMILES: CC(=O)Nc1cc(c(cc1Cl)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c(cc1OC)NC(=O)C
• InChI: InChI=1S/C11H12ClNO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14)
• InChIKey: OUEXNQRVYGYGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-4-acetamido-2-methoxybenzoate
• IUPAC Traditional name: methyl 5-chloro-4-acetamido-2-methoxybenzoate
• Synonyms: Methyl 4-acetamido-5-chloro-2-methoxybenzoate; Methyl 4-acetamido-5-chloro-2-methoxybenzoate; 4-Acetamido-5-chloro-2-methoxybenzoic acid methyl ester; Methyl 4-acetamido-5-chloro-o-anisate; 5-氯-4-乙酰氨基-2-甲氧基苯甲酸甲酯; 4-(乙氨基)-5-氯-2-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 4093-31-6
• EC Number: 223-840-1
• MDL Number: MFCD00048191
• PubChem SID: 162242193; 24870069
• PubChem CID: 77721

CALCULATED PROPERTIES

• Acid pKa: 12.184274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6608064
• LogD (pH = 7.4): 1.6607997
• Log P: 1.6608065
• Molar Refractivity: 64.2143 cm^3
• Polarizability: 24.139471 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-156 °C(lit.); 153-156°C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 36/37/38
• Safety Statements: 26-37; 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3CONHC6H2(Cl)(OCH3)CO2CH3

DETAILS

Sigma Aldrich - 463450

Packaging
25 g in poly bottle