4-Amino-1-naphthalenecarbonitrile

HCID 42828CAS 58728-64-6

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1ccc(N)c2ccccc12
InChIKey: LUSIZUFVMKYWGX-UHFFFAOYSA-N
Molecular formula: C11H8N2
Average molar mass: 168.19 g/mol
Monoisotopic mass: 168.06874826

Names & identifiers

Preferred name: 4-Amino-1-naphthalenecarbonitrile
IUPAC: 4-aminonaphthalene-1-carbonitrile
English name: 4-Amino-1-naphthalenecarbonitrile
Molecular formula: C11H8N2
Molecular weight: 168.19

Names & synonyms

4-Amino-1-naphthalenecarbonitrile4-Aminonaphthalene-1-carbonitrile1-NAPHTHALENECARBONITRILE, 4-AMINO-1-Amino-4-cyanonaphthaleneBRN 2937292EINECS 261-412-6B66LVG7MQ21-Amino-4-cyano naphthaleneDTXSID802074340-14-00-00533 (Beilstein Handbook Reference)RefChem:97671DTXCID80129925

Show more names

4-amino-1-naphthalenecarbonitril4-amino-1-naphthalene carboxynitrile4-Amino-1-naphthalenecarbonitrile,98%4-AMINO-1-NAPHTHALENECARBONITRILLE 98%

LUSIZUFVMKYWGX-UHFFFAOYSA-N4-Amino-1-naphthonitrile58728-64-6MFCD00004022CHEMBL41682934-Cyano-1-naphthylamineUNII-B66LVG7MQ24-Amino-1-naphthonitrile #

Database identifiers

CAS: 58728-64-6
PubChem CID: 42828
DTXSID: DTXSID80207434
ChEMBL: CHEMBL4168293
UNII: B66LVG7MQ2
EC Number: 261-412-6
Nikkaji: J85.517K

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 174.5 · 174.5-176.5 °C (lit.)
Boiling point: 287.13 °C · 287.13°C (rough estimate)
Density: 1.1722 · 1.1722 (rough estimate)
refractive index: 1.52 · 1.5200 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: solid
pka: 1.76 · 1.76±0.10(Predicted)
Appearance: Light yellow to yellow Solid
InChI: 1S/C11H8N2/c12-7-8-5-6-11(13)10-4-2-1-3-9(8)10/h1-6H,13H2
InChIKey: LUSIZUFVMKYWGX-UHFFFAOYSA-N
SMILES: Nc1ccc(C#N)c2ccccc12
FDA UNII: 66 LVG7MQ2 · B66LVG7MQ2
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 280 · P280
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36
WGK Germany: 3 · 3
RTECS: 1865000 · QJ1865000
HS Code: 2926907090 · 2926907090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

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 39 reports by companies from 2 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: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: QJ1865000
hs_code: 2926907090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P280