1,1-dimethylselenourea

• ChemBase ID: 145879
• Molecular Formular: C3H9N2Se
• Molecular Mass: 152.07696
• Monoisotopic Mass: 152.9930943
• SMILES: CN(C)C(=[SeH])N
• Canonical SMILES: CN(C(=[SeH])N)C
• InChI: InChI=1S/C3H8N2Se/c1-5(2)3(4)6/h1-2H3,(H2,4,6)
• InChIKey: NRTHBQJARHPPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethylselenourea
• IUPAC Traditional name: 1,1-dimethylselenourea
• Synonyms: 1,1-Dimethyl-2-selenourea; 1,1-二甲基-2-硒脲

Database IDs

• CAS Number: 5117-16-8
• EC Number: 225-854-3
• MDL Number: MFCD00008326
• PubChem SID: 24856839; 162240079
• PubChem CID: 6330374

CALCULATED PROPERTIES

• Acid pKa: 18.4508
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3075
• LogD (pH = 7.4): 0.3075
• Log P: 0.3075
• Molar Refractivity: 35.1281 cm^3
• Polarizability: 9.055373 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3283
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H373-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3283 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: (CH3)2NC(Se)NH2

DETAILS

Sigma Aldrich - 278882

Packaging
1 g in ampule