Basic information
- Standard SMILES
BrCc1cccc(Br)c1- InChIKey
ZPCJPJQUVRIILS-UHFFFAOYSA-N- Molecular formula
- C7H6Br2
- Average molar mass
- 249.93 g/mol
- Monoisotopic mass
- 247.88362439
Names & identifiers
- Preferred name
- 3-Bromobenzyl bromide
- IUPAC
- 1-bromo-3-(bromomethyl)benzene
- English name
- 3-Bromobenzyl bromide
- Molecular formula
- C7H6Br2
- Molecular weight
- 249.93
Names & synonyms
3-Bromobenzyl bromide823-78-91-Bromo-3-(bromomethyl)benzenem-Bromobenzyl bromideBenzene, 1-bromo-3-(bromomethyl)-alpha,m-Dibromotoluene.alpha.,m-DibromotolueneEINECS 212-519-1Toluene, m,.alpha.-dibromo-DTXSID4061175RefChem:93239Toluene, m,alpha-dibromo-
Show more names
m-Bromobenzyl3-BromobenzyLα,3-dibromotolueneà,3-dibromotoluene3-Bromoben bromide3-BroMobenl broMide3-Brombenzyl bromide3-Bromobenzyl bromidBroMobenzyl chlorideToluene,m,α-dibromo-
DTXCID3048289InChI=1/C7H6Br2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5HZPCJPJQUVRIILS-UHFFFAOYSA-N3-bromobenzylbromideMFCD000001763-Bromobenzyl bromide, 99%alpha-3-Dibromotoluene1-Bromo-3-bromomethyl-benzene
Database identifiers
- CAS
823-78-9- PubChem CID
- 69979
- DTXSID
DTXSID4061175- EC Number
- 212-519-1
- Nikkaji
- J149.814B
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 83
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 39 · 39-41 °C(lit.)
- Boiling point
- 130 °C12 · 130 °C12 mm Hg
- Density
- 1 · 1,56 g/cm3
- refractive index
- 1.6066 · 1.6066 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Adhering Crystals or Crystalline Powder
- color
- White
- Water Solubility
- Insoluble in water.
- BRN
- 2078683 · 2078683
- InChI
- InChI=1S/C7H6Br2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
- InChIKey
- ZPCJPJQUVRIILS-UHFFFAOYSA-N
- SMILES
- C1(Br)=CC=CC(CBr)=C1
- CAS DataBase Reference
- 823 · 823-78-9(CAS DataBase Reference)
- EPA Substance Registry System
- 1 · Benzene, 1-bromo-3-(bromomethyl)- (823-78-9)
- 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
- Risk Statements
- 34 · 34-37
- Safety Statements
- 26 · 26-36/37/39-45-25
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- F
- 19 · 19
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29036990 · 29036990
- 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 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information3-Bromobenzyl bromide: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (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
- 29036990
- risk_code
- 34-37
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45-25
- 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 InformationBenzene, 1-bromo-3-(bromomethyl)-: ACTIVE
Applications
Uses3-Bromobenzyl bromide was used in the synthesis of, 1,7-di(3-bromobenzyl)cyclen and substituted 8-arylquinoline, phosphodiesterase 4 (PDE4) inhibitors.
Uses3-Bromobenzyl bromide was used in the synthesis of:1,7-di(3-bromobenzyl)cyclensubstituted 8-arylquinoline, phosphodiesterase 4 (PDE4) inhibitors
General Description3-Bromobenzyl bromide undergoes reduction with diethylzinc in the presence of Pd(PPh3)4 to yield corresponding hydrocarbon.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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