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3-OXO-PENTANENITRILE

3-OXO-PENTANENITRILE structure

CAS No:
33279-01-5
Formula:
C5H7NO
Chemical Name:
3-OXO-PENTANENITRILE
Synonyms:
3-OXO-PENTANENITRILE;3-OXOPENTANONITRILE;Propionylacetonitrile;Propanoylacetonitrile, 1-Cyanobutan-2-one;cyanoMethyl ethyl ketone;Pentanenitrile, 3-oxo-

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3-OXO-PENTANENITRILE Basic Attributes

Molecular Weight：

97.12

Exact Mass：

97.052763847

DSSTox ID：

DTXSID90432770

HScode：

2926909090

Characteristics

PSA：

40.86000

XLogP3：

0.87918

Density：

0.956±0.06 g/cm3

Boiling Point：

30°C

Flash Point：

42.2ºC

Refractive Index：

1.41

PKA：

10.37±0.10

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

UN3276

Marks：

GHS Classification：

|Danger|H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P405, and P501|Aggregated GHS information provided by 5 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:97.12
XLogP3:0.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:97.052763847
Monoisotopic Mass:97.052763847
Topological Polar Surface Area:40.9
Heavy Atom Count:7
Complexity:109
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-OXO-PENTANENITRILE

Basic Attributes
Characteristics
Safety Information
Computed Properties

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