o-Phenylenediacetonitrile

HCID 69180

Notes Reactions

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Basic information

CAS: 613-73-0
Standard SMILES: N#CCc1ccccc1CC#N
InChIKey: FWPFXBANOKKNBR-UHFFFAOYSA-N
Molecular formula: C10H8N2
Average molar mass: 156.18 g/mol
Monoisotopic mass: 156.06874826

Names & identifiers

Preferred name: o-Phenylenediacetonitrile
IUPAC: 2-[2-(cyanomethyl)phenyl]acetonitrile
English name: 1,2-Bis(cyanomethyl)benzene
Molecular formula: C10H8N2
Molecular weight: 156.18

Names & synonyms

1,2-Phenylenediacetonitrile613-73-0o-Phenylenediacetonitrile1,2-Bis(cyanomethyl)benzene1,2-Benzenediacetonitrileo-BenzenediacetonitrileFGS58Z5HPANSC-5170EINECS 210-351-3DTXSID00210203NSC 5170RefChem:855315

Show more names

O-XYLYLENE CYANIDEo-xylene dicyanide2-Xylylenedicyanide2,2'-(1,2-Phenylene)1,2-Benzene dicyanidePhthalic diacetonitrileo-Xylylenedicyanide,97%o-Phenylendiacetonitril

DTXCID60132694210-351-3InChI=1/C10H8N2/c11-7-5-9-3-1-2-4-10(9)6-8-12/h1-4H,5-6H2-[2-(cyanomethyl)phenyl]acetonitrile613-23-02,2'-(1,2-Phenylene)diacetonitrileo-Xylylene dicyanideo-Bis(cyanomethyl)benzene

Database identifiers

CAS: 613-73-0
PubChem CID: 69180
DTXSID: DTXSID00210203
UNII: FGS58Z5HPA
EC Number: 210-351-3
Nikkaji: J126.359E

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 47.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 201

Physicochemical properties

Melting point: 57 · 57-59 °C(lit.)
Boiling point: 270.42 °C · 270.42°C (rough estimate)
Density: 1.1566 · 1.1566 (rough estimate)
refractive index: 1.6057 · 1.6057 (estimate)
storage temp.: 20 °C · Store at <= 20°C.
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Crystals, Crystalline Powder and/or Chunks
color: White to yellow-beige and/or yellow-orange
Water Solubility: Insoluble in water.
BRN: 510075 · 510075
LogP: 1.13 at · 1.13 at 20℃
CAS DataBase Reference: 613 · 613-73-0(CAS DataBase Reference)
FDA UNII: 58 Z5HPA · FGS58Z5HPA
NIST Chemistry Reference: 1 · 1,2-Benzenediacetonitrile(613-73-0)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H311-H331
Precautionary statements: 280 h-P309-P310 · P280h-P309-P310
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 36 · 36/37-36/37/39-26-36
RIDADR: 3276 · 3276
WGK Germany: 1 · 1
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (88.9%): 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 54 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.