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3-Iodobenzonitrile

3-Iodobenzonitrile structure

CAS No:
69113-59-3
Formula:
C7H4IN
Chemical Name:
3-Iodobenzonitrile
Synonyms:
M-IODOBENZONITRILE;3-IODOBENZONITRILE;1-CYANO-3-IODOBENZENE;3-Cyanoiodobenzene;3-Iodobenzonitrile 98%;1-Iodo-3-cyanobenzene;3-Cyano-1-iodobenzene;3-Iodobenzonitrile,97%
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

white to off-white crystals

3-Iodobenzonitrile Basic Attributes

Molecular Weight：

229.02

Exact Mass：

228.938828

DSSTox ID：

DTXSID20219177

HScode：

2926909090

Characteristics

PSA：

23.8

XLogP3：

2.16288

Appearance：

light brown to red crystal

Density：

1.9±0.1 g/cm3

Melting Point：

40-43 °C(lit.)

Boiling Point：

260.1°C at 760 mmHg

Flash Point：

>230 °F

Refractive Index：

1.661

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3439

wgk germany：

hazard class code：

36/37/38-20/21/22

safety instructions：

36/37/39-26-37/39-24/25

Marks：

Xn,Xi

Hazard note：

Irritant

GHS Classification：

|Danger|H301 (75%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, 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 8 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Iodobenzonitrile Use and Manufacturing

suzuki reaction

Computed Properties

Molecular Weight:229.02
XLogP3:3
Hydrogen Bond Acceptor Count:1
Exact Mass:228.93885
Monoisotopic Mass:228.93885
Topological Polar Surface Area:23.8
Heavy Atom Count:9
Complexity:135
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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