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tert-Butylurea

tert-Butylurea structure

CAS No:
1118-12-3
Formula:
C5H12N2O
Chemical Name:
tert-Butylurea
Synonyms:
Urea,N-(1,1-dimethylethyl)-;Urea,tert-butyl-;Urea,(1,1-dimethylethyl)-;N-(1,1-Dimethylethyl)urea;tert-Butylurea;N-tert-Butylurea;1-tert-Butylurea;NSC 4604;(1,1-Dimethylethyl)urea
Categories:
Chemical Reagents > Organic Reagents

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Description

white crystals or crystalline powder

tert-Butylurea Basic Attributes

Molecular Weight：

116.16

Exact Mass：

116.16

EC Number：

214-257-3

UNII：

T81TP489AF

NSC Number：

4604

DSSTox ID：

DTXSID0044365

HScode：

29241900

Characteristics

PSA：

55.1

XLogP3：

1.54440

Appearance：

White Crystals or Crystalline Powder

Density：

1.0551 (rough estimate)

Melting Point：

183 °C (decomp)

Boiling Point：

217.23°C (rough estimate)

Flash Point：

52.8ºC

Refractive Index：

1.4432 (estimate)

Water Solubility：

0.19 M

Vapor Pressure：

2.04mmHg at 25°C

Toxicity：

Oral-Mouse LD50: 3050 mg/kg

Flammability characteristics：

Thermal decomposition to emit toxic nitrogen oxide fumes

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

37-20/21/22

safety instructions：

22-24/25

RTECS Number：

YS3680000

Marks：

Storage features：

Warehouse ventilated, low temperature and dry

Toxicity

Toxicity class：

moderately toxic

tert-Butylurea Use and Manufacturing

Methods of Manufacturing

It is derived from the condensation of tert-butanol and urea.

Uses

Pharmaceutical intermediates.

Manufacturing Info：

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

Computed Properties

Molecular Weight:116.16
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:116.094963011
Monoisotopic Mass:116.094963011
Topological Polar Surface Area:55.1
Heavy Atom Count:8
Complexity:93.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Downstream Products

tert-Butylamine