Basic information
- CAS
589-15-1- Standard SMILES
BrCc1ccc(Br)cc1- InChIKey
YLRBJYMANQKEAW-UHFFFAOYSA-N- Molecular formula
- C7H6Br2
- Average molar mass
- 249.93 g/mol
- Monoisotopic mass
- 247.88362439
Names & identifiers
- Preferred name
- 4-Bromobenzyl bromide
- IUPAC
- 1-bromo-4-(bromomethyl)benzene
- English name
- 4-Bromobenzyl bromide
- Molecular formula
- C7H6Br2
- Molecular weight
- 249.93
Names & synonyms
4-Bromobenzyl bromide589-15-11-Bromo-4-(bromomethyl)benzenep-Bromobenzyl bromidealpha,p-DibromotolueneDTXSID50444453D1TTL8BGNToluene, p,alpha-dibromo-NSC-113584DTXCID3024445RefChem:98184209-636-5
Show more names
Para Bromo Benzyl Bromid4BBBPBBBNSC 113584α,4-DibromtoluolAKOS BBS-00004014p,-Dibromotoluene,4-Dibromotoluene
Benzene, 1-bromo-4-(bromomethyl)-alpha,4-Dibromotoluene4-bromobenzylbromide.alpha.,p-DibromotolueneMFCD000001791-bromo-4-bromomethylbenzene1-(bromomethyl)-4-bromobenzene4-Bromo-1-bromomethylbenzene
Database identifiers
- CAS
589-15-1- PubChem CID
- 68527
- DTXSID
DTXSID5044445- ChEMBL
CHEMBL3185105- UNII
- 3D1TTL8BGN
- EC Number
- 209-636-5
- Nikkaji
- J31.707A
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 75
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Monoaromatics
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physical DescriptionSolid with an agreeable aromatic odor; [Merck Index] White crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 62 · 62-64 °C(lit.)
- Boiling point
- 115 · 115-124 °C (12 mmHg)
- Density
- 1.8246 · 1.8246 (rough estimate)
- refractive index
- 1.6066 · 1.6066 (estimate)
- Flash point
- 115 · 115-124°C/12mm
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- form
- Coarse Crystalline Solid or Solid Melt
- color
- White to tan
- Water Solubility
- MAY DECOMPOSE
- Sensitive
- Lachrymatory
- Merck
- 14 · 14,1409
- BRN
- 606498 · 606498
- Henry's Law Constant
- 3.6 · 3.6×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- InChI=1S/C7H6Br2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
- InChIKey
- YLRBJYMANQKEAW-UHFFFAOYSA-N
- SMILES
- C1(Br)=CC=C(CBr)C=C1
- CAS DataBase Reference
- 589 · 589-15-1(CAS DataBase Reference)
- FDA UNII
- 3 D1TTL8BGN · 3D1TTL8BGN
- EPA Substance Registry System
- 1 · Benzene, 1-bromo-4-(bromomethyl)- (589-15-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS08
- Signal word
- Danger
- Hazard statements
- 314 · H314-H334
- Precautionary statements
- 260 · P260-P280-P284-P303+P361+P353-P304+P340+P310-P305+P351+P338
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 34 · 34-42/43
- Safety Statements
- 22 · 22-26-36/37/39-45-25
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- F
- 19 · 19
- Hazard Note
- Corrosive/Lachrymatory
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29036990 · 29036990
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Resp. Sens. 1Skin Corr. 1B
- REACH Registrations
- Active
- 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 (96.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P233, P260, P261, P264, P271, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 65 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 28-08-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20427
4-Bromobenzyl bromide: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn eye, mucous membrane, nose, and throat irritant; [Merck Index] Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Corr. 1 (96.9%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
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
- 34-42/43
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS08
- hazard_code
- C
- hazard_note
- Corrosive/Lachrymatory
- safety_code
- 22-26-36/37/39-45-25
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314-H334
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Resp. Sens. 1Skin Corr. 1B
- Precautionary statements
- P260-P280-P284-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Uses & manufacturing
UsesUsed to identify aromatic carboxylic acids; [Merck Index]
General Manufacturing InformationBenzene, 1-bromo-4-(bromomethyl)-: ACTIVE
Applications
Uses4-Bromobenzyl bromide is used to prepare a 20-member aminomethyl-substituted biaryl library via sequential N-alkylation of various amines.
UsesIdentification of aromatic carboxylic acids.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
574 records
Compound notes
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