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4(5)-CYANOMETHYLIMIDAZOLE

4(5)-CYANOMETHYLIMIDAZOLE structure

CAS No:
18502-05-1
Formula:
C5H5N3
Chemical Name:
4(5)-CYANOMETHYLIMIDAZOLE
Synonyms:
4-cyanomethylimidazole;4-Imidazoleacetonitrile;4(5)-CYANOMETHYLIMIDAZOLE 99+%;1H-Imidazole-5-acetonitrile;(4-Imidazolyl)acetonitrile, 97%;4-CyanoMethyl-1H-iMidazole;1H-IMidazole-5-acetonitri...;2-(1H-iMidazol-4-yl)acetonitrile
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Pharmaceutical Intermediates > Bulk Drug Intermediates

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4(5)-CYANOMETHYLIMIDAZOLE Basic Attributes

Molecular Weight：

107.11

Exact Mass：

107.048347172 g/mol

DSSTox ID：

DTXSID70341275

HScode：

2933290090

Characteristics

PSA：

52.47000

XLogP3：

0.47578

Density：

1.228±0.06 g/cm3

Melting Point：

142°C

Boiling Point：

393.6±17.0 °C(Predicted)

Flash Point：

132.1ºC

Refractive Index：

1.561

Water Solubility：

Insoluble in water.

Vapor Pressure：

2.1E-06mmHg at 25°C

PKA：

12.58±0.10

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3439

hazard class code：

20/21/22-22-36/37/38-25

safety instructions：

22-36/37/39-45-36/37-26

Marks：

GHS Classification：

|Danger|H301+H311+H331 (14.29%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 7 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:107.11
XLogP3:-0.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:107.048347172
Monoisotopic Mass:107.048347172
Topological Polar Surface Area:52.5
Heavy Atom Count:8
Complexity:112
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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4(5)-CYANOMETHYLIMIDAZOLE

CAS No.: 18502-05-1

Grade: Industrial Grade

Content: 98%

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2-(1H-imidazol-4-yl)acetonitrile

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Guide of 4(5)-CYANOMETHYLIMIDAZOLE

Basic Attributes
Characteristics
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