CAS 39515-47-4 Benzeneacetonitrile, alpha-hydroxy-3-phenoxy-, (alphaS)- (HCID 93218)

Names & identifiers

Preferred name: Benzeneacetonitrile, alpha-hydroxy-3-phenoxy-, (alphaS)-
IUPAC: 2-hydroxy-2-(3-phenoxyphenyl)acetonitrile
English name: 3-PHENOXYBENZALDEHYDE CYANOHYDRIN, 70 WT% SOLUTION IN ETHER
Molecular formula: C14H11NO2
Molecular weight: 225.25

Names & synonyms

(3-Phenoxyphenyl)glycolonitrilealpha-cyano-3-phenoxybenzyl alcohol(S)-(-)-alpha-Cyano-3-phenoxybenzyl alcoholBenzeneacetonitrile, alpha-hydroxy-3-phenoxy-Benzeneacetonitrile, .alpha.-hydroxy-3-phenoxy-alpha-Hydroxy-3-phenoxybenzeneacetonitrile (alphaS)-Benzeneacetonitrile, alpha-hydroxy-3-phenoxy-, (S)-Benzeneacetonitrile, alpha-hydroxy-3-phenoxy-, (alphaS)-EC 441-070-6RefChem:562977Benzeneacetonitrile, .alpha.-hydroxy-3-phenoxy-, (.alpha.S)-254-486-6

Show more names

Cyhalothrin Impurity 272-Hydroxy-2-(3-phenoxyphenyl)α-Cyano-3-phenoxybenzyl alcohol3-Phenoxybenzaldehydecyanhydrin3-Phenoxybenzaldehydecyanohydrinealpha-Cyano-m-phenoxybenzyl alcoholA-HYDROXY-3-PHENOXY BENZACETONITRILE

2-hydroxy-2-(3-phenoxyphenyl)acetonitrile39515-47-43-Phenoxybenzaldehyde cyanohydrin52315-06-73-Phenoxybenzaldehydecyanohydrin3-Phenoxymandelonitrilem-Phenoxybenzaldehyde cyanohydrinMFCD00001861

Database identifiers

CAS: 39515-47-4、52315-06-7、61826-76-4
PubChem CID: 93218
DTXSID: DTXSID00885773
EC Number: 254-486-6、257-841-3
Nikkaji: J43.143E

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 53.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 277

Physicochemical properties

Melting point: 79 ℃ · 79℃ (ethanol )
Boiling point: 399.8 · 399.8±32.0 °C(Predicted)
Density: 1.22 · 1.220±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Chloroform, DMSO
form: Oil
pka: 10.33 · 10.33±0.20(Predicted)
color: Clear Yellow
Stability: Unstable in Solution
InChI: InChI=1S/C14H11NO2/c15-10-14(16)11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9,14,16H
InChIKey: GXUQMKBQDGPMKZ-UHFFFAOYSA-N
SMILES: O(C1C=CC=CC=1)C1C=CC=C(C(O)C#N)C=1
EPA Substance Registry System: -3 · Benzeneacetonitrile, .alpha.-hydroxy-3-phenoxy- (39515-47-4)
Symbol(GHS): 2 · GHS02,GHS05,GHS06
Signal word: Danger
Hazard statements: 331 · H331-H310-H301-H226-H314
Precautionary statements: 261 · P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (98.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 84 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Benzeneacetonitrile, .alpha.-hydroxy-3-phenoxy-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesFlam. Liq. 3 (98.8%)

Safety data

tsca: TSCA listed
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS06
Hazard statements: H331-H310-H301-H226-H314
Precautionary statements: P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing Information · 2 items

Benzeneacetonitrile, .alpha.-hydroxy-3-phenoxy-: ACTIVE

Benzeneacetonitrile, .alpha.-hydroxy-3-phenoxy-, (.alpha.S)-: INACTIVE

Applications

Usesα-Hydroxy-3-phenoxybenzeneacetonitrile is an intermediate in synthesizing τ-Fluvalinate (F601100), a synthetic pyrethroid aracacide. τ-Fluvalinate is commonly used to control Varroa jacobsoni (a parasitic mite) in honey bee colonies.