Basic information
- CAS
3759-28-2- Standard SMILES
N#CCc1ccccc1C#N- InChIKey
GKHSEDFDYXZGCG-UHFFFAOYSA-N- Molecular formula
- C9H6N2
- Average molar mass
- 142.16 g/mol
- Monoisotopic mass
- 142.05309819
Names & identifiers
- Preferred name
- 2-Cyanobenzeneacetonitrile
- IUPAC
- 2-(cyanomethyl)benzonitrile
- English name
- HOMOPHTHALONITRILE
- Molecular formula
- C9H6N2
- Molecular weight
- 142.16
Names & synonyms
3759-28-22-Cyanobenzeneacetonitrileo-Tolunitrile, alpha-cyano-DTXSID80191026RefChem:1062900DTXCID90113517223-167-32-(Cyanomethyl)benzonitrile2-Cyanophenylacetonitrile2-Cyanobenzyl cyanideHomophthalonitrilealpha-Cyano-o-tolunitrile
Show more names
A-CYANO-O-TOLUNITRILEà-cyano-o-tolunitrileα-cyano-o-tolunitrilealpha,2-Dicyanotoluenealpha-cyano-o-tolunitril
o-Cyanobenzyl cyanideBenzeneacetonitrile, 2-cyano-MFCD00001895(o-Cyanophenyl)acetonitrileo-Tolunitrile, .alpha.-cyano-EINECS 223-167-3alpha-cyanotolunitrile.alpha.-Cyano-o-tolunitrile
Database identifiers
- CAS
3759-28-2- PubChem CID
- 77368
- DTXSID
DTXSID80191026- ChEMBL
CHEMBL2334121- UNII
- F6SM8D2YZJ
- EC Number
- 223-167-3
- Nikkaji
- J126.347A
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- Melting point
- 76 °C · 76 °C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- Powder and/or Chunks
- color
- Beige to brown
- BRN
- 1940497 · 1940497
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- 1S/C9H6N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5H2
- InChIKey
- GKHSEDFDYXZGCG-UHFFFAOYSA-N
- SMILES
- N#CCc1ccccc1C#N
- CAS DataBase Reference
- 3759 · 3759-28-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,T
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 26 · 26-27-28-36/37/39
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- RTECS
- 930000 · XV0930000
- Hazard Note
- Toxic
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Toxicity
- 500 mg/kg · mouse,LD,intraperitoneal,> 500mg/kg (500mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 5, Pg. 286, 1953.
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.9%): 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- XV0930000
- ridadr
- 3276
- hs_code
- 29269090
- Toxicity
- mouse,LD,intraperitoneal,> 500mg/kg (500mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 5, Pg. 286, 1953.
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T
- hazard_note
- Toxic
- safety_code
- 26-27-28-36/37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- 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
Uses2-Cyanophenylacetonitrile may be used in the synthesis of 2, 5-diphenylpyrazine.
General Description2-Cyanophenylacetonitrile undergoes carbocyclization reaction with bromoacrylonitriles to give naphthylamine.
Upstream & downstream products
Downstream products
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Related reactions
9 records
Compound notes
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