3-Phenoxypropiononitrile

HCID 76456

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Basic information

CAS: 3055-86-5
Standard SMILES: N#CCCOc1ccccc1
InChIKey: IXAUFLAHUXISCH-UHFFFAOYSA-N
Molecular formula: C9H9NO
Average molar mass: 147.17 g/mol
Monoisotopic mass: 147.06841391

Names & identifiers

Preferred name: 3-Phenoxypropiononitrile
IUPAC: 3-phenoxypropanenitrile
English name: 3-PHENOXYPROPIONITRILE
Molecular formula: C9H9NO
Molecular weight: 147.17

Names & synonyms

3-PhenoxypropiononitrileEINECS 221-278-1DTXSID20184639NSC 108215RefChem:504787DTXCID10107130221-278-13-phenoxypropanenitrile3055-86-53-PhenoxypropionitrilePropanenitrile, 3-phenoxy-MFCD00013822

Show more names

AURORA 20143-Phenoxypropionitrile>Propanenitrile, 3-phenoxy-3-PHENOXYPROPIONITRILE 98%1-(4-aminophenyl)pyrrole-2,5-dione

NSC1082153-phenoxy-propionitrilebeta-PhenoxypropionitrileSCHEMBL386713-Phenoxypropionitrile, 98%SCHEMBL3626965SCHEMBL7770584SCHEMBL7770588

Database identifiers

CAS: 3055-86-5
PubChem CID: 76456
DTXSID: DTXSID20184639
ChEMBL: CHEMBL4542940
EC Number: 221-278-1
Nikkaji: J205.360H

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 141

Experimental & physicochemical properties

LogP1.61

Physicochemical properties

Melting point: 58 · 58-61 °C (lit.)
Boiling point: 120 °C · 120 °C / 2mmHg
Density: 1.052 · 1.052±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: slightly sol. in Methanol
form: powder to crystal
color: White to Almost white
InChI: 1S/C9H9NO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
InChIKey: IXAUFLAHUXISCH-UHFFFAOYSA-N
SMILES: N#CCCOc1ccccc1
CAS DataBase Reference: 3055 · 3055-86-5
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 2926907090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36
Storage Class: 10 - Combustible liquids
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications

Uses3-Phenoxypropionitrile may be used as a starting material in the synthesis of a phenol novolak-type polymer.

General Description3-Phenoxypropionitrile is an aryl nitrile that can be synthesized by the reaction of acrylonitrile with phenol, catalyzed by (IPr)Cu(OPh) (IPr=1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene; Ph=phenyl).

Suppliers44 total

河北凡博医药科技有限公司15588346797 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]

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Compound notes

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