| CAS Number | 18018-35-4 |
| Catalog Number | AG0021RH(AGN-PC-0QBS53) |
| Chemical Name | 1-Chloro-5-methyl-2-nitro-4-(trifluoromethyl)benzene |
| IUPAC Name | 1-chloro-5-methyl-2-nitro-4-(trifluoromethyl)benzene |
| InChI | InChI=1S/C8H5ClF3NO2/c1-4-2-6(9)7(13(14)15)3-5(4)8(10,11)12/h2-3H,1H3 |
| InChI Key | KUHLWZXQJQGDRS-UHFFFAOYSA-N |
| MDL Number | MFCD07779304 |
| Molecular Formula | C8H5ClF3NO2 |
| Molecular Weight | 239.5790 |
| SMILES | CC1=C(C(F)(F)F)C=C([N+]([O-])=O)C(Cl)=C1 |
| Synonyms | 18018-35-4,
1-chloro-5-methyl-2-nitro-4-(trifluoromethyl)benzene,
4-chloro-2-methyl-5-nitrobenzotrifluoride,
1-Chloro-5-methyl-2-nitro-4-trifluoromethyl-benzene,
CTK5I2390,
DTXSID30650153,
MFCD07779304,
SBB099143,
ZINC15442411,
AKOS016846176,
AJ-67368,
4-chloro--6-methyl-3-nitrobenzotrifluoride,
2-chloro-4-methyl-5-trifluoromethyl-nitrobenzene,
A812530,
2-chloro-4-methyl-1-nitro-5-(trifluoromethyl)benzene,
1-chloranyl-5-methyl-2-nitro-4-(trifluoromethyl)benzene,
Benzene, 1-chloro-5-methyl-2-nitro-4-(trifluoromethyl)-,
Benzene,1-chloro-5-methyl-2-nitro-4-(trifluoromethyl)-,
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| Complexity | 253 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.996g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 239.578g/mol |
| Monoisotopic Mass | 238.996g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 45.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H315-H319-H335
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Packing Group
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Precautionary statements
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P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
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UN Code
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Certificate of Analysis
Lot Number