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Basic information
- CAS
57310-39-1- Standard SMILES
Cc1ccc(Cl)c(Br)c1- InChIKey
UWXPTVKKHVOZLJ-UHFFFAOYSA-N- Molecular formula
- C7H6BrCl
- Average molar mass
- 205.48 g/mol
- Monoisotopic mass
- 203.93414
Names & identifiers
- Preferred name
- Benzene, 2-bromo-1-chloro-4-methyl-
- IUPAC
- 2-bromo-1-chloro-4-methylbenzene
- English name
- 3-BROMO-4-CHLOROTOLUENE
- Molecular formula
- C7H6BrCl
- Molecular weight
- 205.48
Names & synonyms
Benzene, 2-bromo-1-chloro-4-methyl-RefChem:562564611-500-93-Bromo-4-chlorotoluene57310-39-12-bromo-1-chloro-4-methylbenzene2-Bromo-1-Chloro-4-Methyl-BenzeneMFCD00079710NSC 1398763-Bromo-4-chloro-toluene, ; 2-Bromo-1-chloro-4-methylbenzene; 3-Bromo-4-chlorotoluene; NSC 139876NSC139876SCHEMBL507011
Show more names
4-Chluoro-3-bromotoluene3 3-Bromo-4-Chloro Toluene
SCHEMBL2194895SCHEMBL8084049SCHEMBL27463546SCHEMBL33527005DTXSID40300899UWXPTVKKHVOZLJ-UHFFFAOYSA-N3-bromo-4-chlorotoluene, AldrichCPRAKOS005145628
Database identifiers
- CAS
57310-39-1- PubChem CID
- 284147
- DTXSID
DTXSID40300899- EC Number
- 611-500-9
- Nikkaji
- J2.388.764I
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 94
Physicochemical properties
- Boiling point
- 112 °C · 112 °C
- Density
- 1 · 1,55 g/cm3
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, Methanol (Slightly)
- form
- liquid
- Specific Gravity
- 1.55 · 1.55
- color
- Colourless
- InChI
- InChI=1S/C7H6BrCl/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3
- InChIKey
- UWXPTVKKHVOZLJ-UHFFFAOYSA-N
- SMILES
- C1(Cl)=CC=C(C)C=C1Br
- CAS DataBase Reference
- 57310 · 57310-39-1(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 6 · GHS06, GHS09
- Signal word
- Danger
- Hazard statements
- 301 · H301-H411
- Precautionary statements
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
H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 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
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；STOT SE 3 (66.7%)
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2903998090
- risk_code
- 22-51/53
- Signal word
- Danger
- Symbol(GHS)
- GHS06, GHS09
- hazard_code
- Xi,N,Xn
Chemistry & industry
Applications
Uses2-Bromo-1-chloro-4-methyl-benzene is a useful synthetic intermediate. It can be used to synthesize N-heterocycle-fused phenanthridines via palladium-catalyzed tandem N-H/C-H arylation of aryl-N-heteroarenes with dihaloarenes. It can also be used to synthesize substituted fluorenes.
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]
上海策嵘生物科技有限公司[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
3 records
Compound notes
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