Basic information
- CAS
6319-40-0- Standard SMILES
O=C(O)c1ccc(Br)c([N+](=O)[O-])c1- InChIKey
RVCTZJVBWNFYRU-UHFFFAOYSA-N- Molecular formula
- C7H4BrNO4
- Average molar mass
- 246.01 g/mol
- Monoisotopic mass
- 244.93237
Names & identifiers
- Preferred name
- 4-Bromo-3-nitrobenzoic acid
- IUPAC
- 4-bromo-3-nitrobenzoic acid
- English name
- 4-Bromo-3-nitrobenzoic acid
- Molecular formula
- C7H4BrNO4
- Molecular weight
- 246.01
Names & synonyms
4-Bromo-3-nitrobenzoic acidDTXSID40283355RefChem:520019DTXCID60234506629-991-36319-40-0Benzoic acid, 4-bromo-3-nitro-MFCD002721374-Bromo-3-nitro-benzoic acid3-nitro-4-bromobenzoic acid4-Bromo-3-nitrobenzoic acid, 95%CL8108
Show more names
RARECHEM AH CK 00424-Bromo-3-nitrobenzoicaci2-Bromo-5-carboxynitrobenzene4-Bromo-3-nitrobenzoic Acid >4-BROMO-3-NITRO-BENZOIC ACID >97%4-Bromo-3-nitrobenzoic acid, 95%,4-Bromo-3-nitrobenzoic acid ISO 9001：2015 REACH
AKOS001054363EN300-09133Z559930154-Bromo-3-nitrobenzoicacidNSC31041A87164-bromo 3-nitrobenzoic acidSCHEMBL99875
Database identifiers
- CAS
6319-40-0- PubChem CID
- 232986
- DTXSID
DTXSID40283355- EC Number
- 629-991-3
- Nikkaji
- J1.426.633J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 202 · 202-204°C
- Boiling point
- 340.9 · 340.9±32.0 °C(Predicted)
- Density
- 2.0176 · 2.0176 (rough estimate)
- refractive index
- 1.62 · 1.6200 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Methanol
- form
- Solid
- pka
- 3.35 · 3.35±0.10(Predicted)
- color
- White to yellow
- InChI
- 1S/C7H4BrNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
- InChIKey
- RVCTZJVBWNFYRU-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(Br)c(c1)[N+]([O-])=O
- CAS DataBase Reference
- 6319 · 6319-40-0(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (92.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (92.7%)
Safety data
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H302-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses4-Bromo-3-nitrobenzoic acid serves as a synthesis precursor that is treated with thionyl chloride and subsequently reacted with chlorobenzene under aluminum chloride promotion to yield benzophenone derivatives such as 4-bromo-3-nitro-4'-chlorobenzophenone[6].
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Related reactions
8 records
Compound notes
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