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3-Cyanophenyl isocyanate

3-Cyanophenyl isocyanate structure

CAS No:
16413-26-6
Formula:
C8H4N2O
Chemical Name:
3-Cyanophenyl isocyanate
Synonyms:
3-CYANOPHENYL ISOCYANATE;3-ISOCYANATO BENZONITRILE;M-CYANOPHENYL ISOCYANATE;3-Cyanophenyl;3-Cyanophenylisocyanate 97%;3-Cyanophenyl isocyanate,97%;3-Cyanophenyl isocyanate, 97% 5GR
Categories:
Chemical Reagents > Organic Reagents

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Description

Off-white to slightly yellow low melting solid

3-Cyanophenyl isocyanate Basic Attributes

Molecular Weight：

144.13

Exact Mass：

144.032364

BRN：

3089117

DSSTox ID：

DTXSID60369842

HScode：

29291000

Characteristics

PSA：

53.2

XLogP3：

2.20

Appearance：

Off-white to slightly yellow Low Melting Solid

Density：

1.2851 (rough estimate)

Melting Point：

51-54 °C(lit.)

Boiling Point：

262.72°C (rough estimate)

Flash Point：

102.7±22.6 °C

Refractive Index：

1.4900 (estimate)

Safety Information

Packing level：

Hazard category：

6.1

Transport codes：

2206

wgk germany：

hazard class code：

20/21/22-36/37/38

safety instructions：

7-26-27-37/39-36/37/39

Marks：

Xn,Xi

Hazard note：

Irritant

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302-H312-H315-H319-H332-H335

GHS Classification：

|Warning|H302 (90.7%): 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 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:144.13
XLogP3:2.5
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:222
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Toluene

Triethylamine

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3-Cyanophenyl isocyanate

CAS No.: 16413-26-6

Content: 99.00%

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