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34633-69-7 molecular structure
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1-chloro-2,5-dimethyl-4-nitrobenzene

ChemBase ID: 92768
Molecular Formular: C8H8ClNO2
Molecular Mass: 185.60762
Monoisotopic Mass: 185.02435618
SMILES and InChIs

SMILES:
Clc1c(cc(c(c1)C)[N+](=O)[O-])C
Canonical SMILES:
Cc1cc([N+](=O)[O-])c(cc1Cl)C
InChI:
InChI=1S/C8H8ClNO2/c1-5-4-8(10(11)12)6(2)3-7(5)9/h3-4H,1-2H3
InChIKey:
JMEXAQBBMDHIGQ-UHFFFAOYSA-N

Cite this record

CBID:92768 http://www.chembase.cn/molecule-92768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2,5-dimethyl-4-nitrobenzene
IUPAC Traditional name
1-chloro-2,5-dimethyl-4-nitrobenzene
Synonyms
2-Chloro-5-nitro-p-xylene
1-Chloro-2,5-dimethyl-4-nitrobenzene
4-Chloro-2,5-dimethylnitrobenzene
CAS Number
34633-69-7
MDL Number
MFCD00087057
PubChem SID
162079466
PubChem CID
252793

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 252793 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5441175  LogD (pH = 7.4) 3.5441175 
Log P 3.5441175  Molar Refractivity 48.2699 cm3
Polarizability 17.643911 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
78-79°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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