methyl 5-chloro-2-acetamidobenzoate

• ChemBase ID: 89196
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: O=C(c1c(ccc(c1)Cl)NC(=O)C)OC
• Canonical SMILES: COC(=O)c1cc(Cl)ccc1NC(=O)C
• InChI: InChI=1S/C10H10ClNO3/c1-6(13)12-9-4-3-7(11)5-8(9)10(14)15-2/h3-5H,1-2H3,(H,12,13)
• InChIKey: TVAAIYFBEWHVCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-acetamidobenzoate
• IUPAC Traditional name: methyl 5-chloro-2-acetamidobenzoate
• Synonyms: 2-Acetamido-5-chlorobenzoic acid methyl ester; N-Acetyl-5-chloroanthranilic acid methyl ester; Methyl 2-acetamido-5-chlorobenzoate; Methyl 2-acetamido-5-chlorobenzoate; 2-乙酰氨基-5-氯苯甲酸甲酯

Database IDs

• CAS Number: 20676-54-4
• EC Number: 000-000-0
• MDL Number: MFCD00144759
• Beilstein Number: 2808490
• PubChem SID: 162076079; 24877923
• PubChem CID: 4640571

CALCULATED PROPERTIES

• Molar Refractivity: 57.7511 cm^3
• Polarizability: 21.573883 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.528111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4684777
• LogD (pH = 7.4): 2.4684749
• Log P: 2.4684777

PROPERTIES

Physical Property

• Melting Point: 126-130 °C(lit.); 128-131°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3CONHC6H3(Cl)CO2CH3

DETAILS

Sigma Aldrich - 532886

Packaging
25 g in glass bottle