4-Bromo-1-naphthylamine

HCID 75303

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Basic information

CAS: 2298-07-9
Standard SMILES: Nc1ccc(Br)c2ccccc12
InChIKey: LIUKLAQDPKYBCP-UHFFFAOYSA-N
Molecular formula: C10H8BrN
Average molar mass: 222.08 g/mol
Monoisotopic mass: 220.98401136

Names & identifiers

Preferred name: 4-Bromo-1-naphthylamine
IUPAC: 4-bromonaphthalen-1-amine
English name: 4-Bromo-1-naphthylamine
Molecular formula: C10H8BrN
Molecular weight: 222.08

Names & synonyms

1-Amino-4-bromonaphthalene4-Bromo-1-naphthylamine2298-07-91-Naphthalenamine, 4-bromo-NSC 16028EINECS 218-944-9DTXSID00177524NSC 120524RefChem:519030DTXCID60100015218-944-94-bromonaphthalen-1-amine

Show more names

2-(4-Bromo-naphthalenyl)phenanthroline4-Bromo-1-phthylamine4-Bromo-1-naphtylamine4-Bromo-1-naphthylamin

4-Bromo-1-naphthalenamine4-Bromo-1-naphthalenylamineMFCD000040231-Naphthylamine, 4-bromo-NSC16028NSC-16028NSC-1205244-Bromo-naphthalen-1-ylamine

Database identifiers

CAS: 2298-07-9
PubChem CID: 75303
DTXSID: DTXSID00177524
UNII: U4K4MVK8XS
EC Number: 218-944-9
Nikkaji: J213.172B

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 160

Experimental & physicochemical properties

LogP3.26

Physicochemical properties

Melting point: 102 · 102-103 °C(lit.)
Boiling point: 338.4 · 338.4±17.0 °C(Predicted)
Density: 1.563 · 1.563±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 2.93 · 2.93±0.10(Predicted)
color: White to Amber to Dark purple
InChI: InChI=1S/C10H8BrN/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,12H2
InChIKey: LIUKLAQDPKYBCP-UHFFFAOYSA-N
SMILES: C1(N)=C2C(C=CC=C2)=C(Br)C=C1
CAS DataBase Reference: 2298 · 2298-07-9(CAS DataBase Reference)
FDA UNII: 4 K4MVK8XS · U4K4MVK8XS
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-37/39-36
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29214500 · 29214500
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information1-Naphthalenamine, 4-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29214500
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-37/39-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses1-Amino-4-bromonaphthalene is a reagent used in catalytic asymmetric ring opening of meso-epoxides with aromatic amines in water. It can also be used to synthesize of 4-quinolones and quinolone heterocycles.