3-Hydroxy-2,2-dimethylpropanenitrile - CAS 19295-57-9

Catalog:	BB014912
Product Name:	3-Hydroxy-2,2-dimethylpropanenitrile
CAS:	19295-57-9
Synonyms:	3-hydroxy-2,2-dimethylpropanenitrile; 3-hydroxy-2,2-dimethylpropanenitrile

Technical Data

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Computed Properties

IUPAC Name:	3-hydroxy-2,2-dimethylpropanenitrile
Description:	3-Hydroxy-2,2-dimethylpropanenitrile (CAS# 19295-57-9) is a useful research chemical.
Molecular Weight:	99.13
Molecular Formula:	C5H9NO
Canonical SMILES:	CC(C)(CO)C#N
InChI:	InChI=1S/C5H9NO/c1-5(2,3-6)4-7/h7H,4H2,1-2H3
InChI Key:	WWXFHHXOVMQARV-UHFFFAOYSA-N
MDL:	MFCD12028479
LogP:	0.52848

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	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
Signal Word:	Warning

Complexity:	97.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	99.068413911
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	99.068413911
Rotatable Bond Count:	1
Topological Polar Surface Area:	44 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2