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1032903-50-6 molecular structure
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1-chloro-2-methyl-4-nitro-5-(propan-2-yloxy)benzene

ChemBase ID: 90686
Molecular Formular: C10H12ClNO3
Molecular Mass: 229.66018
Monoisotopic Mass: 229.05057093
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(cc1OC(C)C)Cl)C)[O-]
Canonical SMILES:
CC(Oc1cc(Cl)c(cc1[N+](=O)[O-])C)C
InChI:
InChI=1S/C10H12ClNO3/c1-6(2)15-10-5-8(11)7(3)4-9(10)12(13)14/h4-6H,1-3H3
InChIKey:
BXIHEXKVDALKGM-UHFFFAOYSA-N

Cite this record

CBID:90686 http://www.chembase.cn/molecule-90686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-methyl-4-nitro-5-(propan-2-yloxy)benzene
IUPAC Traditional name
1-chloro-5-isopropoxy-2-methyl-4-nitrobenzene
Synonyms
4-Chloro-5-methyl-2-[(prop-2-y)loxy]nitrobenzene
5-Chloro-4-methyl-2-nitrophenyl prop-2-yl ether
2-Chloro-4-isopropoxy-5-nitrotoluene
CAS Number
1032903-50-6
PubChem SID
162077441
PubChem CID
45790324

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 45790324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6464078  LogD (pH = 7.4) 3.6464078 
Log P 3.6464078  Molar Refractivity 58.8593 cm3
Polarizability 22.098404 Å3 Polar Surface Area 55.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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