Basic information
- CAS
3598-14-9- Standard SMILES
N#CCOc1ccccc1- InChIKey
VLLSCJFPVSQXDM-UHFFFAOYSA-N- Molecular formula
- C8H7NO
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.05276384
Names & identifiers
- Preferred name
- Phenoxyacetonitrile
- IUPAC
- 2-phenoxyacetonitrile
- English name
- Phenoxyacetonitrile
- Molecular formula
- C8H7NO
- Molecular weight
- 133.15
Names & synonyms
PhenoxyacetonitrileAcetonitrile, phenoxy-DTXSID60287158RefChem:172914DTXCID00238306626-003-2VLLSCJFPVSQXDM-UHFFFAOYSA-N2-phenoxyacetonitrile3598-14-9MFCD00052017NSC-49354phenoxy-acetonitrile
Show more names
PhenoxyacetonirilePhenoxymethyl cyanidePhenoxyacetonitrile,98%Phenoxyacetonitrile 98%Acetonitrile, 2-phenoxy-
NSC49354Phenoxyacetonitrile, 98%QU78TF2FK82-phenoxyethanenitrileAKOS000189940SY005439CS-0136967P2217
Database identifiers
- CAS
3598-14-9- PubChem CID
- 241641
- DTXSID
DTXSID60287158- UNII
- QU78TF2FK8
- EC Number
- 626-003-2
- Nikkaji
- J1.017.838J
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 129
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 235 · 235-238 °C(lit.)
- Density
- 1.09 g/mL · 1.09 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.524(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- color
- Colorless to Almost colorless
- BRN
- 2206192 · 2206192
- InChI
- 1S/C8H7NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,7H2
- InChIKey
- VLLSCJFPVSQXDM-UHFFFAOYSA-N
- SMILES
- N#CCOc1ccccc1
- CAS DataBase Reference
- 3598 · 3598-14-9(CAS DataBase Reference)
- FDA UNII
- 78 TF2FK8 · QU78TF2FK8
Safety & regulation
GHS classification
GHS Classification
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 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, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- 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
UsesPhenoxyacetonitrile is a building block that has been used as a reactant for the preparation of [[(oxo)pyridazinyl]phenoxy]acetonitrile derivatives to be used as vasodilators.
UsesPhenoxyacetonitrile may be used in the synthesis of:2,4-dihydroxyphenoxyacetophenonesmethylthio(phenoxy)acetonitrile2,4-diamino-5-(3,4,5-trimethoxyphenoxy)pyrimidine
Upstream & downstream products
Downstream products
Suppliers56 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Related reactions
12 records
Compound notes
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