Basic information
- CAS
153556-42-4- Standard SMILES
O=C(O)c1ccc(Br)c(F)c1- InChIKey
RMYOGXPGIDWJLU-UHFFFAOYSA-N- Molecular formula
- C7H4BrFO2
- Average molar mass
- 219.01 g/mol
- Monoisotopic mass
- 217.93786969
Names & identifiers
- Preferred name
- 4-Bromo-3-fluorobenzoic acid
- IUPAC
- 4-bromo-3-fluorobenzoic acid
- English name
- 4-Bromo-3-fluorobenzoic acid
- Molecular formula
- C7H4BrFO2
- Molecular weight
- 219.01
Names & synonyms
4-BROMO-3-FLUOROBENZOIC ACID153556-42-4Benzoic acid, 4-bromo-3-fluoro-DTXSID70378389RefChem:519951DTXCID10329416630-193-2MFCD006729324-bromo-3-fluoro-benzoic Acid4-Bromo-3-fluorobenzoicacid3-fluoro-4-bromobenzoic acid4-bromo-3-fluoro benzoic acid
Show more names
BUTTPARK 20\01-57Fluzoparib Impurity 184-Bromo-3-fluorobenzoic4-bromo-3-fluro benzoic acid3-Fluoro-4-Bromo Benzoic Acid4-Bromo-3-fluorobenzoic acid 98%4-Bromo-3-fluorobenzoic acid, 98+%3-Fluoride-4-Bromine Benzoic Acids
CS-W002663AB06858EN300-52692AM20060107FT-0601251SCHEMBL286942SCHEMBL30523532SBB063378
Database identifiers
- CAS
153556-42-4- PubChem CID
- 2773341
- DTXSID
DTXSID70378389- EC Number
- 630-193-2
- Nikkaji
- J3.782.351A
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- Melting point
- 207 °C · 207 °C
- Boiling point
- 296.1 · 296.1±25.0 °C(Predicted)
- Density
- 1.789 · 1.789±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder
- pka
- 3.63 · 3.63±0.10(Predicted)
- color
- Off white to cream
- InChI
- InChI=1S/C7H4BrFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
- InChIKey
- RMYOGXPGIDWJLU-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(Br)C(F)=C1
- CAS DataBase Reference
- 153556 · 153556-42-4(CAS DataBase Reference)
- EPA Substance Registry System
- 4 · Benzoic acid, 4-bromo-3-fluoro- (153556-42-4)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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
Danger
H301 (81.2%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesAcute Tox. 3 (81.2%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2916399090
- risk_code
- 36/37/38-36-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-bromo-3-fluoro-: ACTIVE
Applications
Uses4-Bromo-3-fluorobenzoic acid is an important chemical raw material and can be used to prepare a variety of drugs (such as the anticancer drug benzamide).
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP
Related reactions
120 records
Compound notes
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