2-Bromo-3-nitrophenol

HCID 8167254

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 101935-40-4
Standard SMILES: O=[N+]([O-])c1cccc(O)c1Br
InChIKey: HRVRWIBVVHOHNN-UHFFFAOYSA-N
Molecular formula: C6H4BrNO3
Average molar mass: 218 g/mol
Monoisotopic mass: 216.93746

Names & identifiers

Preferred name: 2-Bromo-3-nitrophenol
IUPAC: 2-bromo-3-nitrophenol
English name: 2-Bromo-3-nitrophenol
Molecular formula: C6H4BrNO3
Molecular weight: 218

Names & synonyms

2-bromo-3-nitrophenol101935-40-4DTXSID00429111RefChem:257099DTXCID00379945806-650-9Phenol, 2-bromo-3-nitro-2-bromo-3-nitro-PhenolMFCD087045552-bromo-3 nitrophenolSCHEMBL970971CL9192

Show more names

2-BroMo-3-nitropheno2-Bromo-3-nitrophenol 97+%2-Bromo-3-nitrophenol, 95% (Custom work)(S)-1-phenyl-2-methoxyethylamine hydrochloride

AKOS015856265CS-W005430Phenol,2-bromo-3-nitro-2-bromanyl-3-nitro-phenol2F4Q3VXG3PSBB063814MB06573AC-22664

Database identifiers

CAS: 101935-40-4
PubChem CID: 8167254
DTXSID: DTXSID00429111
UNII: 2F4Q3VXG3P
EC Number: 806-650-9
Nikkaji: J1.091.384E

Properties

Computed structural properties

XLogP: 2.1
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: 147.5 °C · 147.5°C
Boiling point: 248 °C · 248°C
Density: 1.881 · 1.881
refractive index: 1.609 · 1.6090 (estimate)
Flash point: 104 °C · 104°C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: powder
pka: 7.39 · 7.39±0.25(Predicted)
color: Beige/brown
InChI: InChI=1S/C6H4BrNO3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H
InChIKey: HRVRWIBVVHOHNN-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC([N+]([O-])=O)=C1Br
Symbol(GHS): 5 · GHS05,GHS07,GHS09
Signal word: Danger
Hazard statements: 302 · H302-H315-H317-H318-H410
Precautionary statements: 261 · P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501
HS Code: 2908990000 · 2908990000

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2908990000
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS09
Hazard statements: H302-H315-H317-H318-H410
Precautionary statements: P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501

Chemistry & industry

Applications

UsesIn laboratory research and chemical synthesis, 2-bromo-3-nitrophenol is mainly used as a multifunctional organic synthesis intermediate and chiral structural unit.