CAS 4965-36-0 7-Bromoquinoline (HCID 521259)

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Basic information

CAS: 4965-36-0
Standard SMILES: Brc1ccc2cccnc2c1
InChIKey: XYBSZCUHOLWQQU-UHFFFAOYSA-N
Molecular formula: C9H6BrN
Average molar mass: 208.05 g/mol
Monoisotopic mass: 206.96836129

Names & identifiers

Preferred name: 7-Bromoquinoline
IUPAC: 7-bromoquinoline
English name: 7-Bromoquinoline
Molecular formula: C9H6BrN
Molecular weight: 208.05

Names & synonyms

7-bromoquinoline4965-36-0DTXSID40334593RefChem:105896DTXCID50285683689-306-9InChI=1/C9H6BrN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6Quinoline, 7-bromo-MFCD03695823SMR0001626907-Bromoquinoline, AldrichCPRSCHEMBL440439

Show more names

7-BromoquinoL7-Bromoquinoline,95%7-Bromoquinoline >7-Bromoquinoline ,99%7-Bromoquinoline ,97%7-Bromo-1-azanaphthalene7-Bromoquinoline ISO 9001：2015 REACH

AKOS005256285HY-W004432AB15717AC-1472BL002815B41557-bromo-quinolineBCP08383

Database identifiers

CAS: 4965-36-0
PubChem CID: 521259
DTXSID: DTXSID40334593
ChEMBL: CHEMBL1372028
EC Number: 689-306-9
Nikkaji: J148.022G

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 138

Experimental & physicochemical properties

LogP2.92

Physicochemical properties

Melting point: 32 · 32-36℃
Boiling point: 290 °C · 290°C (rough estimate)
Density: 1.5617 · 1.5617 (rough estimate)
refractive index: 1.6641 · 1.6641 (estimate)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: soluble in Toluene
form: Solid
pka: 3.36 · 3.36±0.14(Predicted)
color: White to Orange to Green
λmax: 320 nm · 320nm(EtOH aq.)(lit.)
InChI: InChI=1S/C9H6BrN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H
InChIKey: XYBSZCUHOLWQQU-UHFFFAOYSA-N
SMILES: N1C2C(=CC=C(Br)C=2)C=CC=1

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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29334900
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses7-Bromoquinoline is an organic intermediate that can be used to prepare 1,4-dihydroquinoline heterocyclic compounds. 1,4-Dihydroquinoline heterocyclic compounds are not only a very important class of organic synthesis intermediates, but also widely used in various drugs because of their bactericidal, anti-inflammatory, anti-tumor and other biopharmacological activities.