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3-Benzoyl-α-methylbenzeneacetonitrile

3-Benzoyl-α-methylbenzeneacetonitrile structure

CAS No:
42872-30-0
Formula:
C16H13NO
Chemical Name:
3-Benzoyl-α-methylbenzeneacetonitrile
Synonyms:
Benzeneacetonitrile,3-benzoyl-α-methyl-;3-Benzoyl-α-methylbenzeneacetonitrile;2-(3-Benzoylphenyl)propionitrile;2-(m-Benzoylphenyl)propionitrile;2-(3-Benzoylphenyl)propanenitrile;162681-68-7
Categories:
Chemical Reagents > Organic Reagents

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3-Benzoyl-α-methylbenzeneacetonitrile Basic Attributes

Molecular Weight：

235.28

Exact Mass：

235.28

EC Number：

255-982-5

HScode：

2926909090

Characteristics

PSA：

40.86000

XLogP3：

2.76

Density：

1.1±0.1 g/cm3

Melting Point：

47-53 °C(lit.)

Boiling Point：

400.8±28.0 °C at 760 mmHg

Flash Point：

>230 °F

Refractive Index：

1.579

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

22-36/37/38

safety instructions：

26-36

RTECS Number：

CY1693000

Marks：

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-H315-H319-H335

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 61 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Benzoyl-α-methylbenzeneacetonitrile Use and Manufacturing

3-Benzoyl-α-methylbenzeneacetonitrile was used as a substrate to study the enantioselectivity of nitrile hydratase from Rhodococcus equi A4.

Computed Properties

Molecular Weight:235.28
XLogP3:3.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:235.099714038
Monoisotopic Mass:235.099714038
Topological Polar Surface Area:40.9
Heavy Atom Count:18
Complexity:334
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Recommended Suppliers of 3-Benzoyl-α-methylbenzeneacetonitrile

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2-(3-Benzoylphenyl)propionitrile 99.0%Min RC00971

Unit Price: $1 /KG EXW

CAS No.: 42872-30-0

Grade: Pharmaceutical Grade

Content: 99.0%

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CAS No.: 42872-30-0

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Guide of 3-Benzoyl-α-methylbenzeneacetonitrile

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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3-Benzoyl-α-methylbenzeneacetonitrile

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