4-bromo-3,5-dimethylphenyl N-methylcarbamate

• ChemBase ID: 139869
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: Cc1cc(cc(c1Br)C)OC(=O)NC
• Canonical SMILES: CNC(=O)Oc1cc(C)c(c(c1)C)Br
• InChI: InChI=1S/C10H12BrNO2/c1-6-4-8(14-10(13)12-3)5-7(2)9(6)11/h4-5H,1-3H3,(H,12,13)
• InChIKey: ZOZFMTULOYRWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethylphenyl N-methylcarbamate
• IUPAC Traditional name: 4-bromo-3,5-dimethylphenyl N-methylcarbamate
• Synonyms: 4-Bromo-3,5-dimethylphenyl N-methylcarbamate; 4-Bromo-3,5-dimethylphenyl N-methylcarbamate; BDMC; 4-溴-3,5-二甲苯基-N-甲基氨基甲酸酯; 4-溴-3,5-二甲苯基-N-甲基氨基甲酸酯

Database IDs

• CAS Number: 672-99-1
• MDL Number: MFCD00027941
• PubChem SID: 162234117; 24861450
• PubChem CID: 688148

CALCULATED PROPERTIES

• Acid pKa: 14.771919
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2662327
• LogD (pH = 7.4): 3.2662327
• Log P: 3.2662327
• Molar Refractivity: 58.469 cm^3
• Polarizability: 22.278624 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25; 36/37/38
• Safety Statements: 26-37/39; 45
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H301; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Grade: analytical standard
• Packaging: ampule of 100 mg
• Linear Formula: CH3NHCO2C6H2(CH3)2Br

DETAILS

Sigma Aldrich - 346942

Packaging
1, 5 g in glass bottle