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Benzoyl cyanide

Benzoyl cyanide structure

CAS No:
613-90-1
Formula:
C8H5NO
Chemical Name:
Benzoyl cyanide
Synonyms:
Benzeneacetonitrile,α-oxo-;Glyoxylonitrile,phenyl-;α-Oxobenzeneacetonitrile;Benzoyl cyanide;Benzoyl nitrile;Phenylglyoxylonitrile;Phenylglyoxalic acid nitrile;Phenyl glyoxonitrile;NSC 120506;NSC 401920;2-(Oxo)-2-(phenyl)acetonitrile
Categories:
Chemical Reagents > Organic Reagents

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Description

yellow to brown low melting mass

Benzoyl cyanide is an alpha-ketonitrile and an aromatic ketone. It derives from a benzoic acid.

Benzoyl cyanide Basic Attributes

Molecular Weight：

131.13

Exact Mass：

131.13

EC Number：

210-359-7

UNII：

9R5O6C18O8

NSC Number：

401920|120506

DSSTox ID：

DTXSID2060626

HScode：

29269095

Characteristics

PSA：

40.9

XLogP3：

1.04

Appearance：

Yellow solid.

Density：

1.1±0.1 g/cm3

Melting Point：

32.5 °C

Boiling Point：

206 °C

Flash Point：

184 °F

Refractive Index：

1.546

Water Solubility：

H2O: slihtly soluble , decomposes

Storage Conditions：

Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.

Safety Information

Packing level：

III

Hazard category：

6.1(b)

Transport codes：

UN 3439 6.1/PG 2

wgk germany：

hazard class code：

25-50-34-24/25-20

safety instructions：

36/37/39-45-61-29-26

Marks：

T,N

Stability/Shelf Life：

Stable under normal temperatures and pressures. Moisture sensitive.

Precautionary statement(s)：

P264-P301 + P310

Hazard Statements：

H300

GHS Classification：

|Danger|H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]|P264, P270, P301+P310, P321, P330, P405, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory.

Benzoyl cyanide Use and Manufacturing

Methods of Manufacturing

The preparation method is to add NaCN and solvent toluene into the reaction flask, heat and stir, add dropwise benzoyl chloride at 95°C, reflux at this temperature for 5 hours after dropwise addition, filter after cooling, and distill the filter material to remove toluene. Get the finished product.

Uses

Used as an organic synthesis reagent.

Manufacturing Info：

Benzeneacetonitrile, .alpha.-oxo-: ACTIVE

Computed Properties

Molecular Weight:131.13
XLogP3:1.9
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:131.037113783
Monoisotopic Mass:131.037113783
Topological Polar Surface Area:40.9
Heavy Atom Count:10
Complexity:171
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Benzoyl chloride

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