Basic information
- Standard SMILES
O=[N+]([O-])c1cccc(CBr)c1- InChIKey
LNWXALCHPJANMJ-UHFFFAOYSA-N- Molecular formula
- C7H6BrNO2
- Average molar mass
- 216.03 g/mol
- Monoisotopic mass
- 214.95819053
Names & identifiers
- Preferred name
- Benzene, 1-(bromomethyl)-3-nitro-
- IUPAC
- 1-(bromomethyl)-3-nitrobenzene
- English name
- 3-Nitrobenzyl bromide
- Molecular formula
- C7H6BrNO2
- Molecular weight
- 216.03
Names & synonyms
3-Nitrobenzyl bromide3958-57-4m-Nitrobenzyl bromideBenzene, 1-(bromomethyl)-3-nitro-m-(Bromomethyl)nitrobenzenealpha-Bromo-m-nitrotoluenem-Nitro-alpha-bromotolueneToluene, alpha-bromo-m-nitro-CCRIS 7970EINECS 223-557-3NSC 66499DTXSID4063246
Show more names
1-(Bromomethyl)-3-nitrobenzene3-Nitrobromobenzylm-NitroBromobenzyl3-Nitrobenzyl bromidα-Bromo-3-nitrotolueneA-BROMO-M-NITROTOLUENE
mNitrobenzyl bromidealphaBromomnitrotoluenemNitroalphabromotoluenealphaBromo3nitrotolueneToluene, alphabromomnitroRefChem:562374m(Bromomethyl)nitrobenzene1(Bromomethyl)3nitrobenzene
Database identifiers
- CAS
3958-57-4- PubChem CID
- 77568
- DTXSID
DTXSID4063246- UNII
- 4J66R95TMJ
- EC Number
- 223-557-3
- Nikkaji
- J217.790K
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 146
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
Physical DescriptionLight yellow crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 58 · 58-59 °C(lit.)
- Boiling point
- 153 · 153-154 °C (7 mmHg)
- Density
- 1.6841 · 1.6841 (rough estimate)
- refractive index
- 1.612 · 1.6120 (estimate)
- Flash point
- 153 · 153-154°C/7mm
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Dichloromethane, Hot Ethanol
- form
- Crystalline Powder or Crystals
- color
- Yellow to light brown
- Water Solubility
- insoluble
- BRN
- 742795 · 742795
- InChI
- 1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
- InChIKey
- LNWXALCHPJANMJ-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cccc(CBr)c1
- CAS DataBase Reference
- 3958 · 3958-57-4(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · Benzene, 1-(bromomethyl)-3-nitro-(3958-57-4)
- EPA Substance Registry System
- 1 · Benzene, 1-(bromomethyl)-3-nitro- (3958-57-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 314 · H314-H335
- Precautionary statements
- 260 · P260-P271-P280-P301+P330+P331-P303+P361+P353-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 34 · 34-36/37
- Safety Statements
- 26 · 26-27-28-36/37/39-45
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29049090 · 29049090
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Corr. 1BSTOT SE 3
- Limited Quantities
- 1 Kg · 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryCauses burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See m-Nitrochlorobenzene and alpha-Chloro-m-nitrotoluene.
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29049090
- risk_code
- 34-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H314-H335
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1BSTOT SE 3
- Precautionary statements
- P260-P271-P280-P301+P330+P331-P303+P361+P353-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-(bromomethyl)-3-nitro-: INACTIVE
Applications
Uses3-Nitrobenzyl bromide was used in the synthesis of 1,4-disubstituted imidazoles.
Upstream & downstream products
Upstream raw materials
Downstream products
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