4-(dimethylamino)-3-methylphenyl N-methylcarbamate

• ChemBase ID: 156558
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: Cc1cc(ccc1N(C)C)OC(=O)NC
• Canonical SMILES: CNC(=O)Oc1ccc(c(c1)C)N(C)C
• InChI: InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)
• InChIKey: IMIDOCRTMDIQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3-methylphenyl N-methylcarbamate
• IUPAC Traditional name: aminocarb
• Synonyms: (4-Dimethylamino-3-methylphenyl) N-methylcarbamate; Aminocarb; (4-二甲基氨基-3-甲基苯基) N-甲基酸酯; 灭害威

Database IDs

• CAS Number: 2032-59-9
• EC Number: 217-990-7
• MDL Number: MFCD00055440
• Beilstein Number: 2808681
• PubChem SID: 162250695; 24899288; 24868772
• PubChem CID: 16247

CALCULATED PROPERTIES

• Acid pKa: 14.772525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0441272
• LogD (pH = 7.4): 2.0914643
• Log P: 2.0921025
• Molar Refractivity: 60.2336 cm^3
• Polarizability: 22.477863 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: FC0175000
• 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: 24/25-50/53
• Safety Statements: 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P312-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C11H16N2O2

DETAILS

Sigma Aldrich - 45322

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH