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52756-37-3 molecular structure
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2-chloro-4-nitro-1-(propan-2-yl)benzene

ChemBase ID: 292849
Molecular Formular: C9H10ClNO2
Molecular Mass: 199.6342
Monoisotopic Mass: 199.04000625
SMILES and InChIs

SMILES:
CC(C)c1c(Cl)cc(cc1)[N+](=O)[O-]
Canonical SMILES:
CC(c1ccc(cc1Cl)[N+](=O)[O-])C
InChI:
InChI=1S/C9H10ClNO2/c1-6(2)8-4-3-7(11(12)13)5-9(8)10/h3-6H,1-2H3
InChIKey:
SLMAPOBCEMOCRB-UHFFFAOYSA-N

Cite this record

CBID:292849 http://www.chembase.cn/molecule-292849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-nitro-1-(propan-2-yl)benzene
IUPAC Traditional name
2-chloro-1-isopropyl-4-nitrobenzene
Synonyms
2-Chloro-1-isopropyl-4-nitrobenzene
CAS Number
52756-37-3
PubChem SID
180678380
PubChem CID
11615366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241720 Please log in.
Data Source Data ID
PubChem 11615366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7622838  LogD (pH = 7.4) 3.7622838 
Log P 3.7622838  Molar Refractivity 51.3741 cm3
Polarizability 19.541298 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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