2-Bromo-5-fluorotoluene
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Basic information
- CAS
452-63-1- Standard SMILES
Cc1cc(F)ccc1Br- InChIKey
RJPNVPITBYXBNB-UHFFFAOYSA-N- Molecular formula
- C7H6BrF
- Average molar mass
- 189.02 g/mol
- Monoisotopic mass
- 187.96369
Names & identifiers
- Preferred name
- 2-Bromo-5-fluorotoluene
- IUPAC
- 1-bromo-4-fluoro-2-methylbenzene
- English name
- 2-Bromo-5-fluorotoluene
- Molecular formula
- C7H6BrF
- Molecular weight
- 189.02
Names & synonyms
2-Bromo-5-fluorotoluene452-63-11-Bromo-4-fluoro-2-methylbenzeneBenzene, 1-bromo-4-fluoro-2-methyl-Z2EZM84G5X2-methyl-4-fluorobromobenzeneEINECS 207-203-5NSC-88287DTXSID90196421NSC 882874-FLUORO-2-METHYL-1-BROMOBENZENERefChem:466846
Show more names
2-BROMO-5-FULUOROTOLRENE2-Bromo-5-fL2-Bromo-5-fluorotolu2-Brom-5-fluortoluol2-Bromo-5-flurotoluene2-Bromo-5-fuluorotolueneTrelagliptin Impurity 59
DTXCID00118912207-203-53-Fluoro-6-bromotolueneMFCD00017921Trelagliptin Impurity 71-bromo-4-fluoro-2-methyl-benzene5-FLUORO-2-BROMOTOLUENE2-bromo-5-fluoro toluene
Database identifiers
- CAS
452-63-1- PubChem CID
- 96743
- DTXSID
DTXSID90196421- UNII
- Z2EZM84G5X
- EC Number
- 207-203-5
- Nikkaji
- J196.150K
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 94.9
Physicochemical properties
- Boiling point
- 177 °C/756 · 177 °C/756 mmHg (lit.)
- Density
- 1.495 g/mL · 1.495 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.526(lit.)
- Flash point
- 113 °F · 113 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Difficult to mix.
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Specific Gravity
- 1.495 · 1.495
- Water Solubility
- INSOLUBLE
- BRN
- 1859121 · 1859121
- InChI
- InChI=1S/C7H6BrF/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3
- InChIKey
- RJPNVPITBYXBNB-UHFFFAOYSA-N
- SMILES
- C1(Br)=CC=C(F)C=C1C
- CAS DataBase Reference
- 452 · 452-63-1(CAS DataBase Reference)
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
H226 (91.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (91.7%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29049090
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 16-26-36/37/39-37/39
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
Chemistry & industry
Applications
Uses2-Bromo-5-fluorotoluene is used to produce other chemicals. It can produce 2-Bromo-5-fluoro-benzoic acid. The reaction occurs with reagent KMnO4, solvent H2O and other condition of heating.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
82 records
Compound notes
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