Basic information
- Standard SMILES
Brc1cccc(Br)c1- InChIKey
JSRLURSZEMLAFO-UHFFFAOYSA-N- Molecular formula
- C6H4Br2
- Average molar mass
- 235.9 g/mol
- Monoisotopic mass
- 233.86798
Names & identifiers
- Preferred name
- 1,3-Dibromobenzene
- IUPAC
- 1,3-dibromobenzene
- English name
- 1,3-Dibromobenzene
- Molecular formula
- C6H4Br2
- Molecular weight
- 235.9
Names & synonyms
1,3-DIBROMOBENZENE108-36-1m-DibromobenzeneBenzene, 1,3-dibromo-Benzene, m-dibromo-74EF6KH8TCDTXSID7051555CHEBI:37151meta-dibromobenzeneRefChem:72602DTXCID1030107203-574-2
Show more names
1.3-DibroMobenm-dibromo-benzen1,3-dibromo-benzenBenzene,1,3-dibromo-Inter-dibromobenzene1,3-Dibromobenzene97%
1,3-dibromo-benzeneMFCD00000078EINECS 203-574-2UNII-74EF6KH8TC1,3-DIBROMO BENZENE3,5-dibromobenzene1,3-dibrormobenzene1, 3-dibromobenzene
Database identifiers
- CAS
108-36-1- PubChem CID
- 7927
- DTXSID
DTXSID7051555- ChEBI
CHEBI:37151- UNII
- 74EF6KH8TC
- EC Number
- 203-574-2
- Nikkaji
- J2.420A
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 64
Experimental & physicochemical properties
Vapor Pressure0.26 [mmHg]
Physical DescriptionColorless liquid; [MSDSonline]
Kovats Retention Index
1162.2；1190；1197；1176.5；1190；1197；1197
1756
Physicochemical properties
- Melting point
- -7 °C · -7 °C (lit.)
- Boiling point
- 218 · 218-219 °C (lit.)
- Density
- 1.952 g/mL · 1.952 g/mL at 25 °C (lit.)
- vapor density
- 8.16 · 8.16 (vs air)
- vapor pressure
- 5 mm · 5 mm Hg ( 66 °C)
- refractive index
- 20 · n20/D 1.608(lit.)
- Flash point
- 201 °F · 201 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.068 g/l · 0.068g/l
- form
- Liquid
- Specific Gravity
- 1.952 · 1.952
- color
- Clear colorless to light yellow
- Water Solubility
- insoluble
- BRN
- 1904538 · 1904538
- Henry's Law Constant
- 1.2 · 1.2×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 5 · 5.0
- InChI
- 1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H
- InChIKey
- JSRLURSZEMLAFO-UHFFFAOYSA-N
- SMILES
- Brc1cccc(Br)c1
- CAS DataBase Reference
- 108 · 108-36-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 74 EF6KH8TC · 74EF6KH8TC
- NIST Chemistry Reference
- 1 · Benzene, 1,3-dibromo-(108-36-1)
- EPA Substance Registry System
- m-Dibromobenzene (108-36-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- Hazard Codes
- Xi,C
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-24/25
- RIDADR
- 2711 · UN 2711
- WGK Germany
- 2 · 2
- RTECS
- 1790000 · CZ1790000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 3.2 · 3.2
- PackingGroup
- III
- HS Code
- 29036990 · 29036990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 · mouse,LD50,intraperitoneal,900mg/kg (900mg/kg),Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979.
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (87.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Benzene, 1,3-dibromo-
1,3-Dibromobenzene: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and eye irritant; [eChemPortal: ERMA] An irritant; [MSDSonline] See Bromobenzene. See m-Dichlorobenzene.
DOT Hazard Classification
1,3-Dibromobenzene
Marine pollutant
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (87.8%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
RAIS Toxicity Values
0.0004
SCREEN Current
0.004
PPRTV Current
EPA Provisional Peer-Reviewed Toxicity Values
1,3-Dibromobenzene
PDF Document
Inadequate information to assess carcinogenic potential
2014
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
3.10e+01
4.70e+02
5.30e+00
6.0E+01(G)
5.10e-03
4.00e-04
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
9.40e+01
1.40e+03
1.60e+01
6.0E+01 (G)
4.00e-04
Volatile
Regulatory information
Regulatory Information
Chemical: Benzene, 1,3-dibromo-
1,3-Dibromobenzene: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CZ1790000
- ridadr
- UN 2711
- hs_code
- 29036990
- Toxicity
- mouse,LD50,intraperitoneal,900mg/kg (900mg/kg),Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979.
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,C
- hazard_note
- Irritant
- safety_code
- 26-36-24/25
- hazard_class
- 3.2
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1,3-dibromo-: ACTIVE
Applications
Uses1,3-Dibromobenzene is used in Suzuki coupling reaction for the preparation of [n]metacyclophanes. It is used to prepare 5-(3-bromo-phenyl)-2,4-di-tert-butoxy-pyrimidine using Pd(0) (PPh3)4 as a reagent. Further, it undergoes solid-supported potassium fluoride-aluminum oxide palladium-catalyzed polyarylation reaction with phenyl boronic acid to get conjugated polyaryls.
General Description1,3-Dibromobenzene undergoes solid-supported [KF-Al2O3] palladium-catalyzed polyarylation reaction with phenyl boronic acid under microwave irradiation to yield conjugated polyaryls.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: A dibromobenzene carrying bromo groups at positions 1 and 3.
Related reactions
241 records
Linked notes
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