3-Bromoquinolin-2-ol

HCID 268338

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Basic information

CAS: 939-16-2
Standard SMILES: O=c1[nH]c2ccccc2cc1Br
InChIKey: AGARPHPERRYPRP-UHFFFAOYSA-N
Molecular formula: C9H6BrNO
Average molar mass: 224.05 g/mol
Monoisotopic mass: 222.96327591

Names & identifiers

Preferred name: 3-Bromoquinolin-2-ol
IUPAC: 3-bromo-1H-quinolin-2-one
English name: 3-Bromoquinolin-2(1H)-one
Molecular formula: C9H6BrNO
Molecular weight: 224.05

Names & synonyms

3-bromoquinolin-2-olRefChem:499412685-726-13-Bromoquinolin-2(1H)-one3-bromo-1H-quinolin-2-one939-16-23-bromo-2-quinolinol3-Bromo-2-hydroxyquinoline3-bromo-1,2-dihydroquinolin-2-oneMFCD090297982(1H)-QUINOLINONE, 3-BROMO-MFCD00234482

Show more names

3-bromocarbostyril3-Bromoquinolin-2(1H)3-Bromo-quinolin-2-ol3-Bromo-2(1H)-quinolinone3-bromoquinoline-2(1H)-one

NSC1084953-bromo-1H-quinoline-2-oneSCHEMBL667882NSC-108495bromo-quinoloneBrom-o-Oxychinolinbromohydroxyquinoline3-Bromoquinolin-2(1H);-one

Database identifiers

CAS: 939-16-2
PubChem CID: 268338
DTXSID: DTXSID90296258
EC Number: 685-726-1
Nikkaji: J695.296H

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 237

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 260 · 260-265°C
Boiling point: 395.2 · 395.2±42.0 °C(Predicted)
Density: 1.666 · 1.666±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 10.1 · 10.10±0.70(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C9H6BrNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-5H,(H,11,12)
InChIKey: AGARPHPERRYPRP-UHFFFAOYSA-N
SMILES: Oc1nc2ccccc2cc1Br
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
Hazard Codes: Xn
Risk Statements: 22 · 22-37/38-41
Safety Statements: 26 · 26-39
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, 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.