2-Naphthylacetonitrile (HCID 82008)

Names & identifiers

Preferred name: 2-Naphthylacetonitrile
IUPAC: 2-naphthalen-2-ylacetonitrile
English name: 2-Naphthylacetonitrile
Molecular formula: C12H9N
Molecular weight: 167.21

Names & synonyms

2-Naphthylacetonitrile2-Naphthaleneacetonitrile.beta.-NaphthyleneacetonitrileEINECS 231-352-5NSC 407556DTXSID90225942RefChem:88655beta-NaphthyleneacetonitrileDTXCID20148433231-352-5LPCWDVLDJVZIHA-UHFFFAOYSA-N7498-57-9

Show more names

2-Naphthylacetonitri2-Naphtylacetonitrile2-Naphthtyl acetonitrile(b-Naphthyl)acetonitrile2-Naphthylacetonitrile>(Naphth-2-yl)acetonitrile

2-(Naphthalen-2-yl)acetonitrile2-naphthalen-2-ylacetonitrile2-(2-naphthyl)acetonitrileMFCD000041222-NaphthylmethylcyanideFK3B32KF2J2-(2-naphthyl)ethanenitrileAKOS009156882

Database identifiers

CAS: 7498-57-9
PubChem CID: 82008
DTXSID: DTXSID90225942
UNII: FK3B32KF2J
EC Number: 231-352-5
Nikkaji: J307.845K

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 212

Physicochemical properties

Melting point: 82 · 82-84 °C (lit.)
Boiling point: 303 °C · 303 °C (lit.)
Density: 1.092 g/mL · 1.092 g/mL at 25 °C (lit.)
refractive index: 1.5785 · 1.5785 (estimate)
Flash point: 303 °C · 303°C
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Solid
color: White to Off-White
Water Solubility: Insoluble in water.
BRN: 1862879 · 1862879
InChI: InChI=1S/C12H9N/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-6,9H,7H2
InChIKey: LPCWDVLDJVZIHA-UHFFFAOYSA-N
SMILES: C1=C2C(C=CC=C2)=CC=C1CC#N
CAS DataBase Reference: 7498 · 7498-57-9(CAS DataBase Reference)
FDA UNII: 3 B32KF2J · FK3B32KF2J
NIST Chemistry Reference: 2 · 2-Naphthylacetonitrile(7498-57-9)
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,C,F
Risk Statements: 20 · 20/21/22-34-11
Safety Statements: 36 · 36-24/25-45-36/37/39-26-16
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
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
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.9%): 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 48 reports by companies from 6 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
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-34-11
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,C,F
safety_code: 36-24/25-45-36/37/39-26-16
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302+H312+H332
REACH Registrations: Active
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-Naphthylacetonitrile was used as starting reagent in the synthesis of 2-(1-cyano-1-(2-naphthyl))methylidene-3-phenyl-thiazolidine-4,5-dione.

General Description2-Naphthylacetonitrile undergoes three-component coupling with benzyne and DMF to yield coumarins.