m-Phenoxybenzyl cyanide
Basic information
- CAS
51632-29-2- Standard SMILES
N#CCc1cccc(Oc2ccccc2)c1- InChIKey
DKGMALJGFUHPGB-UHFFFAOYSA-N- Molecular formula
- C14H11NO
- Average molar mass
- 209.24 g/mol
- Monoisotopic mass
- 209.08406397
Names & identifiers
- Preferred name
- m-Phenoxybenzyl cyanide
- IUPAC
- 2-(3-phenoxyphenyl)acetonitrile
- English name
- 3-Phenoxyphenylacetonitrile
- Molecular formula
- C14H11NO
- Molecular weight
- 209.24
Names & synonyms
51632-29-23-Phenoxybenzyl cyanidem-Phenoxybenzyl cyanide(3-Phenoxyphenyl)acetonitrile3-PhenoxybenzeneacetonitrileBenzeneacetonitrile, 3-phenoxy-(m-Phenoxyphenyl)acetonitrileACETONITRILE, (m-PHENOXYPHENYL)-88VMT2O2DVBRN 2106883UNII-88VMT2O2DVDTXSID20199581
Show more names
Fenoprofen Impurity 2m-phenoxybenzylcyanide3-phenoxy-benzeneacetonitril
RefChem:154886DTXCID80122072DKGMALJGFUHPGB-UHFFFAOYSA-N3-Phenoxyphenylacetonitrile2-(3-phenoxyphenyl)acetonitrileMFCD000163932-(3-phenoxyphenyl)ethanenitrile3-phenoxybenzylcyanide
Database identifiers
- CAS
51632-29-2- PubChem CID
- 40075
- DTXSID
DTXSID20199581- UNII
- 88VMT2O2DV
- EC Number
- 622-931-7
- Nikkaji
- J34.935F
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 249
Experimental & physicochemical properties
LogP3.03
Physicochemical properties
- Boiling point
- 137 °C/0.3 · 137 °C/0.3 mmHg (lit.)
- Density
- 1.124 g/mL · 1.124 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.578(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Oil
- color
- Colourless
- BRN
- 2106883 · 2106883
- InChI
- 1S/C14H11NO/c15-10-9-12-5-4-8-14(11-12)16-13-6-2-1-3-7-13/h1-8,11H,9H2
- InChIKey
- DKGMALJGFUHPGB-UHFFFAOYSA-N
- SMILES
- N#CCc1cccc(Oc2ccccc2)c1
- CAS DataBase Reference
- 51632 · 51632-29-2(CAS DataBase Reference)
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 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
- tsca
- T
- rtecs
- AM1370000
- ridadr
- 3276
- hs_code
- 2926907090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 23-26-36
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
Chemistry & industry
Applications
Uses3-Phenoxyphenylacetonitrile is a useful compound in the preparation of pyrimidine derivatives as inhibitors of N-acylphosphatidylethanolamine phospholipase D (NAPE-PLD).
General DescriptionSynthesis of 3-phenoxyphenylacetonitrile has been reported.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
20 records
Compound notes
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