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1118-12-3

Basic Information
CAS No.: 1118-12-3
Name: Urea,N-(1,1-dimethylethyl)-
Molecular Structure:
Molecular Structure of 1118-12-3 (Urea,N-(1,1-dimethylethyl)-)
Formula: C5H12 N2 O
Molecular Weight: 116.19
Synonyms: Urea,(1,1-dimethylethyl)- (9CI); Urea, tert-butyl- (6CI,7CI,8CI); 1-tert-Butylurea;N-tert-Butylurea; NSC 4604; tert-Butylurea
EINECS: 214-257-3
Density: 0.962g/cm3
Melting Point: ~185 °C (dec.)
Boiling Point: 163.7°Cat760mmHg
Flash Point: 52.8°C
Solubility:
Appearance: white crystals or crystalline powder
Hazard Symbols:
Risk Codes: 37-20/21/22
Safety: Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx.
Transport Information:
PSA: 55.12000
LogP: 1.54440
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  • N-tert-Butylurea

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    N-tert-Butylurea

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  • Urea,N-(1,1-dimethylethyl)-

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    Urea,N-(1,1-dimethylethyl)-

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  • TERT-BUTYLUREA

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    1118-12-3

    TERT-BUTYLUREA

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Chemistry

Molecule structure of tert-Butylurea (CAS NO.1118-12-3) :

IUPAC Name: tert-butylurea 
Molecular Weight: 116.16158 g/mol
Molecular Formula: C5H12N2
Density: 0.962 g/cm3 
Boiling Point: 163.7 °C at 760 mmHg 
Flash Point: 52.8 °C
Index of Refraction: 1.448
Molar Refractivity: 32.33 cm3
Molar Volume: 120.7 cm3
Polarizability: 12.82×10-24 cm3
Surface Tension: 32.4 dyne/cm 
Enthalpy of Vaporization: 40.02 kJ/mol
Vapour Pressure: 2.04 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Tautomer Count: 3
Exact Mass: 116.094963
MonoIsotopic Mass: 116.094963
Topological Polar Surface Area: 55.1
Heavy Atom Count: 8 
Complexity: 93.1
Canonical SMILES: CC(C)(C)NC(=O)N
InChI: InChI=1S/C5H12N2O/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)
InChIKey: JLEHSYHLHLHPAL-UHFFFAOYSA-N
EINECS: 214-257-3
Product Categories: Carbonyl Compounds; Organic Building Blocks; Ureas

Toxicity Data With Reference

1.    

orl-mus LD50:3050 mg/kg

    AIPTAK    Archives Internationales de Pharmacodynamie et de Therapie. 219 (1976),103.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx.
Hazard Codes: HarmfulXn
Risk Statements: 37-20/21/22
R37:Irritating to respiratory system 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 22-24/25
S22:Do not breathe dust. 
S24/25:Avoid contact with skin and eyes.
WGK Germany: 2
RTECS: YS3680000

Specification

 tert-Butylurea (CAS NO.1118-12-3) is also called (1,1-Dimethylethyl)urea ; 4-04-00-00665 (Beilstein Handbook Reference) ; BRN 1744501 ; N-tert-Butylurea ; NSC 4604 ; Urea, tert-butyl- ; Urea, (1,1-dimethylethyl)- ; Urea, N-(1,1-dimethylethyl)- ; Urea, tert-butyl- . tert-Butylurea (CAS NO.1118-12-3) is white crystals or crystalline powder. tert-Butylurea (CAS NO.1118-12-3) is moderate toxic. It will produce toxic nitrogen oxide fumes by heat. So the storage environment should be ventilate, low-temperature and dry.