1-Naphthalenecarbonitrile

HCID 6846CAS 25551-35-3

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Basic information

Standard SMILES: N#Cc1cccc2ccccc12
InChIKey: YJMNOKOLADGBKA-UHFFFAOYSA-N
Molecular formula: C11H7N
Average molar mass: 153.18 g/mol
Monoisotopic mass: 153.05784923

Names & identifiers

Preferred name: 1-Naphthalenecarbonitrile
IUPAC: naphthalene-1-carbonitrile
English name: 1-Cyanonaphthalene
Molecular formula: C11H7N
Molecular weight: 153.18

Names & synonyms

1-Naphthonitrile1-Cyanonaphthalene86-53-31-NAPHTHALENECARBONITRILE1-Naphthylnitrilealpha-Naphthonitrile1-Naphthalenenitrilealpha-Naphthylnitrilealpha-CyanonaphthaleneNSC 60230EINECS 201-679-82AS1LZ61HD

Show more names

NCNNaphthonitrile1-Napthonitrile1-Naphtyl cyanideα-Napthyl cyanide1-NAPHTHYLCYANIDE

AI3-07035NSC-60230DTXSID4058940RefChem:434760DTXCID5048506201-679-8InChI=1/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7Naphthalene-1-carbonitrile

Database identifiers

CAS: 25551-35-3、86-53-3
PubChem CID: 6846
DTXSID: DTXSID4058940
UNII: 2AS1LZ61HD
EC Number: 201-679-8、247-101-8
Nikkaji: J95.583C

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 200

Physicochemical properties

Melting point: 36 · 36-38 °C(lit.)
Boiling point: 299 °C · 299 °C(lit.)
Density: 1.1113 · 1.1113
refractive index: 1.6298 · 1.6298
Flash point: 92 °C/0.2mm · 92°C/0.2mm
solubility: soluble in Methanol
form: Liquid or Low Melting Solid
color: Reddish-yellow to red-purple
BRN: 971255 · 971255
Exposure limits: 25 mg/m3 · NIOSH: IDLH 25 mg/m3
Dielectric constant: 6.4 · 6.4(21℃)
InChI: 1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H
InChIKey: YJMNOKOLADGBKA-UHFFFAOYSA-N
SMILES: N#Cc1cccc2ccccc12
CAS DataBase Reference: 86 · 86-53-3(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 2 AS1LZ61HD · 2AS1LZ61HD
NIST Chemistry Reference: 1 · 1-Naphthalenecarbonitrile(86-53-3)
EPA Substance Registry System: 1 · 1-Naphthalenecarbonitrile (86-53-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319-H335
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38-20/21
Safety Statements: 26 · 26-37/39-23-36/37-36
RIDADR: 3439 · UN 3439 6.1/PG 1
WGK Germany: 3 · 3
RTECS: 5976300 · QL5976300
TSCA: TSCA listed
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 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: QL5976300
ridadr: UN 3439 6.1/PG 1
hs_code: 29269090
risk_code: 20/21/22-36/37/38-20/21
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn,Xi
safety_code: 26-37/39-23-36/37-36
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H301+H311+H331-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405

Chemistry & industry

Applications

Uses1-Cyanonaphthalene [86-53-3], anaphthonitrile, 1-naphthoic acid nitrile, Mr 153.17, mp 35.5 – 36℃, bp 296 – 299℃, forms colorless crystals that are readily soluble in ethanol. It is used in organic synthesis.