3-bromo-1-chloro-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 126046
• Molecular Formular: C5H6BrClN2O2
• Molecular Mass: 241.47034
• Monoisotopic Mass: 239.93011712
• SMILES: O=C1N(Br)C(=O)N(Cl)C1(C)C
• Canonical SMILES: BrN1C(=O)N(C(C1=O)(C)C)Cl
• InChI: InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3
• InChIKey: PQRDTUFVDILINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-chloro-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: bcdmh
• Synonyms: bromochloro-5,5-dimethylhydantoin; BCDMn; agribron; aquabron; aquabromn; bromicidn; di-haln; halogene T30, nylatn; photobromn; slimicide 78P; BCDMH; 3-Bromo-1-chloro-5,5-dimethylhydantoin; 3-bromo-1-chloro-5,5-dimethyl-2,4-imidazolinedione; 3-溴-1-氯-5,5-二甲基海因

Database IDs

• CAS Number: 126-06-7; 16079-88-2
• EC Number: 204-766-9
• MDL Number: MFCD00010420
• PubChem SID: 24856734; 162220387
• PubChem CID: 31335
• Chemspider ID: 29069
• Wikipedia Title: BCDMH

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2257916
• LogD (pH = 7.4): 1.2257916
• Log P: 1.2257916
• Molar Refractivity: 43.5248 cm^3
• Polarizability: 16.770657 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.15 g/100 ml (25 °C) in water
• Apperance: White solid
• Melting Point: 159–163 °C; 160-164 °C(lit.)
• Flash Point: Decomposes at 160°C
• Density: 1.9 g/cm^3

Safety Information

• RTECS: MT9195500
• European Hazard Symbols: Corrosive (C); Oxidising (O)
• UN Number: 3085
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 8-20/21/22-34
• Safety Statements: 17-26-27-36/37/39-45; R S8, S17, S26, S36, S37, S39, S41, S45
• GHS Pictograms: GHS03; GHS05; GHS07
• GHS Signal Word: Danger
• Main Hazard: Flamability, Inhalation
• NFPA704:
  

  1

  3

  1
• GHS Hazard statements: H272-H302 + H312 + H332-H314
• GHS Precautionary statements: P220-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3085 5.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H6BrClN2O2

DETAILS

Sigma Aldrich - 277118

包装
100 g in glass bottle