m-Phenoxybenzyl cyanide

HCID 40075CAS 51632-29-2

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Basic information

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 23-phenoxybenzylcyanidem-phenoxybenzylcyanide3-phenoxy-benzeneacetonitril

RefChem:154886DTXCID80122072DKGMALJGFUHPGB-UHFFFAOYSA-N3-Phenoxyphenylacetonitrile2-(3-phenoxyphenyl)acetonitrileMFCD000163932-(3-phenoxyphenyl)ethanenitrilem-phenoxy-benzyl cyanide

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 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 249

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)
FDA UNII: 88 VMT2O2DV · 88VMT2O2DV
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335-H302
Precautionary statements: 280 f-P261-P280-P305+P351+P338 · P280f-P261-P280-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 23 · 23-26-36
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
RTECS: 1370000 · AM1370000
TSCA: T
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

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
Hazard statements: H302+H312+H332-H315-H319-H335-H302
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P280f-P261-P280-P305+P351+P338

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

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]

上海腾准生物科技有限公司19821570922 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Related reactions

20 records

New reaction record

HRID 128228As reactantuspto-grants-1981_03

HRID 276148As reactantuspto-grants-2002_03

HRID 584352As productuspto-grants-2005_08

HRID 584353As reactantuspto-grants-2005_08

HRID 834718As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 956091As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 961663As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1070037As productuspto-grants-2001_06

Linked notes

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