Basic information
- CAS
586-78-7- Standard SMILES
O=[N+]([O-])c1ccc(Br)cc1- InChIKey
ZDFBKZUDCQQKAC-UHFFFAOYSA-N- Molecular formula
- C6H4BrNO2
- Average molar mass
- 202.01 g/mol
- Monoisotopic mass
- 200.94254047
Overview
structure in first source
Names & identifiers
- Preferred name
- 1-Bromo-4-nitrobenzene
- IUPAC
- 1-bromo-4-nitrobenzene
- English name
- 1-Bromo-4-nitrobenzene
- Molecular formula
- C6H4BrNO2
- Molecular weight
- 202.01
Names & synonyms
1-Bromo-4-nitrobenzene586-78-74-Bromonitrobenzene4-NitrobromobenzeneP-BROMONITROBENZENEBenzene, 1-bromo-4-nitro-p-Nitrobromobenzene4-Nitrophenyl bromidep-Nitrophenyl bromideAI3-15384NSC-3526W2D6WLV889
Show more names
nitrobromobenzene4-Nitro-1-bromobenzene1-BroMo-4-nitrobenzene, 99% 25GR1-Brom-4-nitrobenzol4-nitrophenylbromide
DTXSID7060415RefChem:430669DTXCID6042442209-583-84-bromo-1-nitrobenzene1-bromo-4-nitro-benzeneMFCD000072804-Nitro-bromobenzene
Database identifiers
- CAS
586-78-7- PubChem CID
- 11466
- DTXSID
DTXSID7060415- UNII
- W2D6WLV889
- EC Number
- 209-583-8
- Nikkaji
- J29.536A
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 126
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.6
Vapor Pressure0.00989 [mmHg]
Physical DescriptionCream colored or brown powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 124 · 124-126 °C(lit.)
- Boiling point
- 255 · 255-256 °C(lit.)
- Density
- 1 · 1,95 g/cm3
- refractive index
- 1.606 · 1.6060 (estimate)
- Flash point
- 254 · 254-256°C
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- soluble in Chloroform
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, 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)
Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzene, 1-bromo-4-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Nitrobromobenzenes: May cause skin, eye, and mucous membrane irritation; Toxic by ingestion, inhalation, and skin absorption; [CAMEO] A skin and strong eye irritant; May induce methemoglobinemia; Harmful by ingestion, inhalation, and skin absorption; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (97.9%)
Toxicology
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CY9040550
- ridadr
- UN 3459 6.1/PG III (NITROBROMOBENZENES, SOLID)
Chemistry & industry
Uses & manufacturing
UsesNitrobromobenzenes are used to make other chemicals; [CAMEO]
General Manufacturing InformationBenzene, 1-bromo-4-nitro-: ACTIVE
Applications
UsesIt can be employed as a syntheses material intermediate. It is also used as a pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
176 records
Compound notes
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