Basic information
- Standard SMILES
O=C(CBr)c1ccc([N+](=O)[O-])cc1- InChIKey
MBUPVGIGAMCMBT-UHFFFAOYSA-N- Molecular formula
- C8H6BrNO3
- Average molar mass
- 244.04 g/mol
- Monoisotopic mass
- 242.95310515
Names & identifiers
- Preferred name
- 2-Bromo-4'-nitroacetophenone
- IUPAC
- 2-bromo-1-(4-nitrophenyl)ethanone
- English name
- 2-Bromo-4'-nitroacetophenone
- Molecular formula
- C8H6BrNO3
- Molecular weight
- 244.04
Names & synonyms
2-Bromo-4'-nitroacetophenone99-81-02-Bromo-1-(4-nitrophenyl)ethanone4-Nitrophenacyl bromidep-Nitrophenacyl bromidealpha-Bromo-p-nitroacetophenone4'-Nitro-2-bromoacetophenone2-Bromo-p-nitroacetophenoneAcetophenone, 2-bromo-4'-nitro-NSC-98058NDY44R4NWDTXSID9059202
Show more names
-bromo-4’ASISCHEM D489491,3-Bis(2’AKOS BBS-000039524-Nitrophecyl bromide-cyano-phenoxy)propane
RefChem:909675DTXCID9049112202-789-92-bromo-1-(4-nitrophenyl)ethan-1-oneEthanone, 2-bromo-1-(4-nitrophenyl)-alpha-Bromo-4-nitroacetophenone2-bromo-4-nitroacetophenoneMFCD00007356
Database identifiers
- CAS
99-81-0- PubChem CID
- 66840
- DTXSID
DTXSID9059202- ChEMBL
CHEMBL106072- UNII
- 8NDY44R4NW
- EC Number
- 202-789-9
- Nikkaji
- J182.135K
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 206
Physicochemical properties
- Melting point
- 94 · 94-99 °C(lit.)
- Boiling point
- 325.2 · 325.2±17.0 °C(Predicted)
- Density
- 1.8033 · 1.8033 (rough estimate)
- refractive index
- 1.609 · 1.6090 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- Crystalline Powder
- color
- Yellow to orange
- BRN
- 393567 · 393567
- InChI
- InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2
- InChIKey
- MBUPVGIGAMCMBT-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC=C([N+]([O-])=O)C=C1)CBr
- CAS DataBase Reference
- 99 · 99-81-0(CAS DataBase Reference)
- FDA UNII
- 8 NDY44R4NW · 8NDY44R4NW
- NIST Chemistry Reference
- p-Nitrophenacyl bromide(99-81-0)
- EPA Substance Registry System
- 2 · 2-Bromo-4'-nitroacetophenone (99-81-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C,Xi
- Risk Statements
- 34 · 34-37
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- F
- 19 · 19
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29147000 · 29147000
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- 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, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1C (100%)
Safety data
- F
- 19
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29147000
- risk_code
- 34-37
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- 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
- Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationEthanone, 2-bromo-1-(4-nitrophenyl)-: INACTIVE
Applications
Uses2-Bromo-4′-nitroacetophenone was used to study the pKa of the histidine-34 imidazole.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
82 records
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