5-Methyl-2-nitrophenol - CAS 700-38-9
Catalog: |
BB034054 |
Product Name: |
5-Methyl-2-nitrophenol |
CAS: |
700-38-9 |
Synonyms: |
5-methyl-2-nitrophenol |
IUPAC Name: | 5-methyl-2-nitrophenol |
Description: | 5-Methyl-2-nitrophenol (CAS# 700-38-9) is a general chemical reagent used in the synthesis of antifungal benzoxazine-3-4(H)-one derivatives. Also used in the preparation of Levofloxacin precursors. |
Molecular Weight: | 153.14 |
Molecular Formula: | C7H7NO3 |
Canonical SMILES: | CC1=CC(=C(C=C1)[N+](=O)[O-])O |
InChI: | InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3 |
InChI Key: | NQXUSSVLFOBRSE-UHFFFAOYSA-N |
Boiling Point: | 109 °C |
Melting Point: | 53-56 °C |
Purity: | 95 % |
Density: | 1.32 g/cm3 |
Appearance: | Yellow to green crystals or chunks. |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
LogP: | 2.13200 |
GHS Hazard Statement: | H302 (15.56%): Harmful if swallowed [Warning Acute toxicity, oral] |
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 |
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PMID | Publication Date | Title | Journal |
19863995 | 20100101 | Mutagenic activities of a chlorination by-product of butamifos, its structural isomer, and their related compounds | Chemosphere |
17960257 | 20071114 | Investigations on the gas-phase photolysis and OH radical kinetics of methyl-2-nitrophenols | Physical chemistry chemical physics : PCCP |
17490711 | 20070801 | Abatement and degradation pathways of toluene in indoor air by positive corona discharge | Chemosphere |
17585746 | 20070719 | Pairwise-substitution effects and intramolecular hydrogen bonds in nitrophenols and methylnitrophenols. Thermochemical measurements and ab initio calculations | The journal of physical chemistry. A |
16612896 | 20060301 | Spatial and geographical variations of urban, suburban and rural atmospheric concentrations of phenols and nitrophenols | Environmental science and pollution research international |
Complexity: | 154 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 153.042593085 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 153.042593085 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 66 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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