(S)-4-Chloro-3-hydroxybutyronitrile

C₄H₆ClNOCAS 127913-44-4119.55 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Nitrile

Properties

Molecular formula: C₄H₆ClNO
Molar mass: 119.55 g/mol
Exact mass: 119.0138 Da
logP: 0.50Crippen estimate
Polar surface area: 44.0 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled50% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

127913-44-4

SMILES

C(C#N)[C@@H](CCl)O

InChIKey

LHBPNZDUNCZWFL-BYPYZUCNSA-N

InChI

InChI=1S/C4H6ClNO/c5-3-4(7)1-2-6/h4,7H,1,3H2/t4-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

(3S)-4-Chloro-3-hydroxybutanenitrile

Work with (S)-4-Chloro-3-hydroxybutyronitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(3R)-4-Chloro-3-hydroxybutanenitrile84367-31-7Enantiomer

Similar compounds

3-Hydroxypentanedinitrile13880-89-267 % similar 1,3-Dichloropropan-2-ol96-23-152 % similar (2R)-3-Chloro-1,2-propanediol57090-45-644 % similar (+)-3-Chloro-1,2-propanediol60827-45-444 % similar 3-Mcpd96-24-244 % similar (3S)-4-Chloro-3-[(trimethylsilyl)oxy]butanenitrile727382-14-139 % similar Ethyl (3R)-4-cyano-3-hydroxybutanoate141942-85-039 % similar Ethyl (3S)-4-cyano-3-hydroxybutanoate312745-91-839 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chloropropyl isocyanate13010-19-0

Elsewhere

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