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Benzoylacetonitrile

Benzoylacetonitrile structure

CAS No:
614-16-4
Formula:
C9H7NO
Chemical Name:
Benzoylacetonitrile
Synonyms:
Benzenepropanenitrile,β-oxo-;Acetonitrile,benzoyl-;β-Oxobenzenepropanenitrile;ω-Cyanoacetophenone;Benzoylacetonitrile;α-Cyanoacetophenone;Phenacyl cyanide;2-Cyanoacetophenone;3-Phenyl-3-ketopropionitrile;Cyanomethyl phenyl ketone;3-Oxo-3-phenylpropanenitrile;Benzoylcyanomethane;3-Phenyl-3-oxopropanenitrile;3-Oxo-3-phenylpropionitrile;NSC 4713;β-Oxobenzenepropionitrile;151887-87-5
Categories:
Chemical Reagents > Organic Reagents

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Description

LIGHT YELLOW TO YELLOW-BROWN CRYSTALLINE POWDER

Benzoylacetonitrile is a beta-ketonitrile and an aromatic ketone. It derives from a benzoic acid.

Benzoylacetonitrile Basic Attributes

Molecular Weight：

145.16

Exact Mass：

145.16

BRN：

386745

EC Number：

210-369-1

UNII：

AFI9JB57H3

NSC Number：

4713

DSSTox ID：

DTXSID7060629

HScode：

2926909090

Characteristics

PSA：

40.9

XLogP3：

Appearance：

Light brown - brown powder.

Density：

1.1±0.1 g/cm3

Melting Point：

80.5 °C

Boiling Point：

160 °C @ Press: 10 Torr

Flash Point：

159-160°C/10mm

Refractive Index：

1.536

Water Solubility：

H2O: slightly soluble

Storage Conditions：

Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Safety Information

Packing level：

III

Hazard category：

IRRITANT

Transport codes：

3276

wgk germany：

hazard class code：

20/21/22-36/37/38

safety instructions：

26-36-36/37/39-22

Marks：

Xn,Xi

Hazard note：

Harmful/Irritant

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302 + H312 + H332-H315-H319-H335

GHS Classification：

|Warning|H302 (97.87%): 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 47 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3-O-3-phenylpropanenitrile

Benzoylacetonitrile Use and Manufacturing

Uses

Used as a building block for the preparation of 4H-pyrans, 2-pyridones, furans and carbocyclics

Manufacturing Info：

Benzenepropanenitrile, .beta.-oxo-: ACTIVE

Computed Properties

Molecular Weight:145.16
XLogP3:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:145.052763847
Monoisotopic Mass:145.052763847
Topological Polar Surface Area:40.9
Heavy Atom Count:11
Complexity:183
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Sodium bicarbonate

Acetonitrile

Sulfuric acid

Ethyl benzoate

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