2-Chloro-4-nitrotoluene - CAS 121-86-8
Catalog: |
BB005274 |
Product Name: |
2-Chloro-4-nitrotoluene |
CAS: |
121-86-8 |
Synonyms: |
2-chloro-1-methyl-4-nitrobenzene |
IUPAC Name: | 2-chloro-1-methyl-4-nitrobenzene |
Description: | 2-Chloro-4-nitrotoluene (CAS# 121-86-8) is a substituted toluene used in the preparation of wide range of compounds such as herbicides and analgesics. |
Molecular Weight: | 171.58 |
Molecular Formula: | C7H6ClNO2 |
Canonical SMILES: | CC1=C(C=C(C=C1)[N+](=O)[O-])Cl |
InChI: | InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3 |
InChI Key: | LLYXJBROWQDVMI-UHFFFAOYSA-N |
Boiling Point: | 260 °C |
Melting Point: | 68 °C |
Flash Point: | 138 °C |
Density: | 260 |
Solubility: | Sol in alcohol, Ether |
Appearance: | Light yellow crystalline powder |
Storage: | Sealed in dry, Room Temperature |
MDL: | MFCD00007210 |
LogP: | 3.07980 |
Vapor Pressure: | 0.01 [mmHg] |
GHS Hazard Statement: | H302 (82.98%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P273, P280, P301+P312, P305+P351+P338, P330, P337+P313, P391, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22343112 | 20120601 | Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2-chloro-4-nitrotoluene and 4-chloro-2-nitrotoluene | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
Complexity: | 157 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 171.0087061 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 171.0087061 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 45.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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