3-methyl-5-(propan-2-yl)phenyl N-methylcarbamate

• ChemBase ID: 129117
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: O=C(Oc1cc(cc(c1)C(C)C)C)NC
• Canonical SMILES: CNC(=O)Oc1cc(C)cc(c1)C(C)C
• InChI: InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)
• InChIKey: DTAPQAJKAFRNJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(propan-2-yl)phenyl N-methylcarbamate
• IUPAC Traditional name: 3-isopropyl-5-methylphenyl N-methylcarbamate
• Synonyms: 5-Methyl-m-cumenyl methylcarbamate; Promecarb; Promecarb; 猛杀威

Database IDs

• CAS Number: 2631-37-0
• EC Number: 220-113-0
• MDL Number: MFCD00078728
• Beilstein Number: 2111695
• PubChem SID: 24869162; 162223416
• PubChem CID: 17516
• Chemspider ID: 16563
• Wikipedia Title: Promecarb

CALCULATED PROPERTIES

• Acid pKa: 14.771932
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2290678
• LogD (pH = 7.4): 3.2290678
• Log P: 3.2290678
• Molar Refractivity: 59.9958 cm^3
• Polarizability: 23.097618 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FB8050000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-50/53
• Safety Statements: 24-37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H17NO2

DETAILS

Sigma Aldrich - 45634

Legal Information
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