3-methylphenyl N-methylcarbamate

• ChemBase ID: 128393
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O=C(Oc1cc(ccc1)C)NC
• Canonical SMILES: CNC(=O)Oc1cccc(c1)C
• InChI: InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)
• InChIKey: VOEYXMAFNDNNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylphenyl N-methylcarbamate
• IUPAC Systematic name: 3-Methylphenyl methylcarbamate
• IUPAC Traditional name: kumiai
• Synonyms: m-Tolyl methylcarbamate; Metolcarb; m-Tolyl methylcarbamate; MTMC; Metolcarb; 间甲苯基甲基氨基甲酸酯; 速灭威

Database IDs

• CAS Number: 1129-41-5
• EC Number: 214-446-0
• MDL Number: MFCD00053076
• Beilstein Number: 2045865
• PubChem SID: 162222700; 24860170
• PubChem CID: 14322
• Chemspider ID: 13684
• Wikipedia Title: Metolcarb

CALCULATED PROPERTIES

• Acid pKa: 14.771981
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9840587
• LogD (pH = 7.4): 1.9840587
• Log P: 1.9840587
• Molar Refractivity: 45.805 cm^3
• Polarizability: 17.655325 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-77 °C
• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: FC8050000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Impurities: ≤0.5% water (Karl Fischer)
• Empirical Formula (Hill Notation): C9H11NO2

DETAILS

Sigma Aldrich - 31037

Legal Information
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