2-Bromo-5-nitrophenol

HCID 12867136

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Basic information

CAS: 52427-05-1
Standard SMILES: O=[N+]([O-])c1ccc(Br)c(O)c1
InChIKey: KNJNITQHVLIWBN-UHFFFAOYSA-N
Molecular formula: C6H4BrNO3
Average molar mass: 218 g/mol
Monoisotopic mass: 216.93745509

Names & identifiers

Preferred name: 2-Bromo-5-nitrophenol
IUPAC: 2-bromo-5-nitrophenol
English name: 2-Bromo-4-nitrophenol
Molecular formula: C6H4BrNO3
Molecular weight: 218

Names & synonyms

2-bromo-5-nitrophenol52427-05-1DTXSID10511894RefChem:257397DTXCID60462701801-217-0Phenol, 2-bromo-5-nitro-2-bromo-5-nitro-phenolMFCD00466299SCHEMBL5267022-Bromo-5-nitrophenol, AldrichCPRAKOS015856567

Show more names

2-Bromo-5-nitrophenol AldrichCPR

CS-W008085AC-28571AS-17579SY019904AMY32296SBB095489FT-068568EN300-113637

Database identifiers

CAS: 52427-05-1
PubChem CID: 12867136
DTXSID: DTXSID10511894
EC Number: 801-217-0
Nikkaji: J801.809J

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 118 · 118-119 °C
Boiling point: 279 ℃ · 279℃
Density: 1.881 · 1.881
Flash point: 123 ℃ · 123℃
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: solid
pka: 6.65 · 6.65±0.19(Predicted)
Appearance: Light brown to brown Solid
InChI: InChI=1S/C6H4BrNO3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H
InChIKey: KNJNITQHVLIWBN-UHFFFAOYSA-N
SMILES: C1(O)=CC([N+]([O-])=O)=CC=C1Br
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 9 · GHS09
Signal word: Warning
Hazard statements: 410 · H410
Precautionary statements: 273 · P273-P501
Hazard Codes: N
Risk Statements: 50 · 50
Safety Statements: 61 · 61
RIDADR: 3077 · UN 3077 9 / PGIII
WGK Germany: 3 · 3
HazardClass: 9 · 9
HS Code: 2907199090 · 2907199090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H400 (97.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAquatic Acute 1 (97.6%)

Safety data

wgk: 3
ridadr: UN 3077 9 / PGIII
hs_code: 2907199090
risk_code: 50
Signal word: Warning
Symbol(GHS): GHS09
hazard_code: N
safety_code: 61
hazard_class: 9
Storage Class: 11 - Combustible Solids
Hazard statements: H410
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1
Precautionary statements: P273-P501