3-bromo-4-chlorotoluene - CAS 57310-39-1
Catalog: |
BB029639 |
Product Name: |
3-bromo-4-chlorotoluene |
CAS: |
57310-39-1 |
Synonyms: |
2-bromo-1-chloro-4-methylbenzene; 2-bromo-1-chloro-4-methylbenzene |
IUPAC Name: | 2-bromo-1-chloro-4-methylbenzene |
Description: | 3-bromo-4-chlorotoluene (CAS# 57310-39-1) 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. |
Molecular Weight: | 205.48 |
Molecular Formula: | C7H6BrCl |
Canonical SMILES: | CC1=CC(=C(C=C1)Cl)Br |
InChI: | InChI=1S/C7H6BrCl/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3 |
InChI Key: | UWXPTVKKHVOZLJ-UHFFFAOYSA-N |
Boiling Point: | 229.1 ℃ at 760 mmHg |
Purity: | 98 % |
Density: | 1.55 g/cm3 |
Storage: | Room temperature. |
MDL: | MFCD00079710 |
LogP: | 3.41090 |
GHS Hazard Statement: | H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021028570-A1 | 2-hydroxycycloalkane-1-carbamoyl derivatives | 20190815 |
US-2021147398-A1 | Novel lxr modulators with bicyclic core moiety | 20180628 |
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Complexity: | 94.9 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 203.93414 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 0 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 203.93414 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 0 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.6 |
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