2-Chloro-4-fluoro-5-nitrotoluene - CAS 112108-73-3
Catalog: |
BB002875 |
Product Name: |
2-Chloro-4-fluoro-5-nitrotoluene |
CAS: |
112108-73-3 |
Synonyms: |
1-chloro-5-fluoro-2-methyl-4-nitrobenzene; 1-chloro-5-fluoro-2-methyl-4-nitrobenzene |
IUPAC Name: | 1-chloro-5-fluoro-2-methyl-4-nitrobenzene |
Description: | 2-Chloro-4-fluoro-5-nitrotoluene (CAS# 112108-73-3) is used as a reagent in the synthesis of potent and selective anaplastic lymphoma kinase (ALK-5) inhibitors, used as an anti-tumor treatment. Also used in the synthesis of herbicides. |
Molecular Weight: | 189.57 |
Molecular Formula: | C7H5ClFNO2 |
Canonical SMILES: | CC1=CC(=C(C=C1Cl)F)[N+](=O)[O-] |
InChI: | InChI=1S/C7H5ClFNO2/c1-4-2-7(10(11)12)6(9)3-5(4)8/h2-3H,1H3 |
InChI Key: | YXVJHZWHPLOEAP-UHFFFAOYSA-N |
Boiling Point: | 268 ℃ |
Density: | 1.417 g/cm3 |
Storage: | Sealed in dry, Room Temperature |
LogP: | 3.21890 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113501808-A | Novel pyrimidine derivative of sulfinyl anilino and application of novel pyrimidine derivative in preparation of antitumor drugs | 20210604 |
WO-2021169990-A1 | Kras inhibitors for treating cancers | 20200224 |
US-2020331911-A1 | Kras g12c inhibitors | 20190110 |
TW-201942116-A | Tetrahydroquinazoline derivatives as anticancer agents | 20180209 |
US-10590115-B2 | Tetrahydroquinazoline derivatives useful as anticancer agents | 20180209 |
Complexity: | 185 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 188.9992843 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 188.9992843 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 45.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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