3-[(methoxycarbonyl)amino]phenyl N-(3-methylphenyl)carbamate

• ChemBase ID: 157887
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: Cc1cccc(c1)NC(=O)Oc1cccc(c1)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
• InChIKey: IDOWTHOLJBTAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methoxycarbonyl)amino]phenyl N-(3-methylphenyl)carbamate
• IUPAC Traditional name: phenmedipham
• Synonyms: Phenmedipham; 3-((Methoxycarbonyl)amino)phenyl m-tolylcarbamate; 苯敌草

Database IDs

• CAS Number: 13684-63-4
• EC Number: 237-199-0
• MDL Number: MFCD00055419
• Beilstein Number: 2395027
• PubChem SID: 162252023
• PubChem CID: 24744

CALCULATED PROPERTIES

• Acid pKa: 12.552846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8586285
• LogD (pH = 7.4): 3.8586257
• Log P: 3.8586287
• Molar Refractivity: 83.85 cm^3
• Polarizability: 30.982506 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: FD9050000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H16N2O4

DETAILS

Sigma Aldrich - 36192

Legal Information
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