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4-Cyanophenyl isocyanate

4-Cyanophenyl isocyanate structure

CAS No:
40465-45-0
Formula:
C8H4N2O
Chemical Name:
4-Cyanophenyl isocyanate
Synonyms:
Benzonitrile,4-isocyanato-;4-Isocyanatobenzonitrile;4-Cyanophenyl isocyanate;p-Cyanophenyl isocyanate;4-Cyano-isocyanatobenzene;55021-74-4
Categories:
Chemical Reagents > Organic Reagents

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Description

off-white to beige crystalline needles or solid

4-Cyanophenyl isocyanate Basic Attributes

Molecular Weight：

144.13

Exact Mass：

144.13

EC Number：

254-934-0

UNII：

GOU22OT3BX

DSSTox ID：

DTXSID0068230

HScode：

2929109000

Characteristics

PSA：

53.2

XLogP3：

1.52558

Appearance：

Off-white to beige Crystalline Needles or Solid

Density：

1.09g/cm3

Melting Point：

102-102.5 °C

Boiling Point：

129-132 °C @ Press: 12 Torr

Flash Point：

32ºC

Refractive Index：

1.562

Water Solubility：

H2O: insoluble (dec)

Storage Conditions：

2-8°C

Safety Information

Transport codes：

UN 2206 6.1/PG 3

wgk germany：

hazard class code：

20/21/22-36/37/38

safety instructions：

26-36/37/39

Marks：

Xn,Xi

Stability/Shelf Life：

Stable under normal temperatures and pressures. May decompose on exposure to moist air or water.

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302 + H312 + H332-H315-H319-H335

GHS Classification：

|Warning|H302 (97.62%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 42 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

4-cyanophenyl isocyanate

4-Cyanophenyl isocyanate Use and Manufacturing

Manufacturing Info：

Benzonitrile, 4-isocyanato-: INACTIVE

Computed Properties

Molecular Weight:144.13
XLogP3:2.4
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:144.032362755
Monoisotopic Mass:144.032362755
Topological Polar Surface Area:53.2
Heavy Atom Count:11
Complexity:214
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Toluene

Triethylamine

Benzene

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