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7147-89-9 molecular structure
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4-chloro-5-methyl-2-nitrophenol

ChemBase ID: 145803
Molecular Formular: C7H6ClNO3
Molecular Mass: 187.58044
Monoisotopic Mass: 187.00362074
SMILES and InChIs

SMILES:
Cc1cc(c(cc1Cl)[N+](=O)[O-])O
Canonical SMILES:
[O-][N+](=O)c1cc(Cl)c(cc1O)C
InChI:
InChI=1S/C7H6ClNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3
InChIKey:
JBMGJOKJUYGIJH-UHFFFAOYSA-N

Cite this record

CBID:145803 http://www.chembase.cn/molecule-145803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-methyl-2-nitrophenol
IUPAC Traditional name
4-chloro-5-methyl-2-nitrophenol
Synonyms
4-Chloro-6-nitro-m-cresol
4-Chloro-3-methyl-6-nitrophenol
4-氯-6-硝基-3-甲基苯酚
4-氯-3-甲基-6-硝基苯酚
CAS Number
7147-89-9
EC Number
230-461-5
MDL Number
MFCD00007114
PubChem SID
24848773
162240005
PubChem CID
23532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
146269 external link Add to cart Please log in.
Data Source Data ID
PubChem 23532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0081425  H Acceptors
H Donor LogD (pH = 5.5) 2.6110168 
LogD (pH = 7.4) 1.4091389  Log P 2.7271307 
Molar Refractivity 45.2096 cm3 Polarizability 16.561502 Å3
Polar Surface Area 66.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132-134 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
ClC6H2(NO2)(CH3)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 146269 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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