tert-butylurea

• ChemBase ID: 109037
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: CC(C)(C)NC(=O)N
• Canonical SMILES: NC(=O)NC(C)(C)C
• InChI: InChI=1S/C5H12N2O/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)
• InChIKey: JLEHSYHLHLHPAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butylurea
• IUPAC Traditional name: urea, (1,1-dimethylethyl)-
• Synonyms: N-tert-Butylurea; tert-BUTYLUREA; N-叔丁基脲

Database IDs

• CAS Number: 1118-12-3
• EC Number: 214-257-3
• MDL Number: MFCD00025448
• Beilstein Number: 1744501
• PubChem SID: 24851911; 162094808
• PubChem CID: 14233

CALCULATED PROPERTIES

• Acid pKa: 15.755666
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.08619818
• LogD (pH = 7.4): -0.08619815
• Log P: -0.08619815
• Molar Refractivity: 31.8449 cm^3
• Polarizability: 12.299049 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~185 °C (dec.)

Safety Information

• RTECS: YS3680000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%
• Linear Formula: (CH3)3CNHCONH2

DETAILS

MP Biomedicals - 05209608

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 19939

Packaging
10 g in glass bottle