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73033-58-6 molecular structure
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(5-chloro-2-nitrophenyl)methanol

ChemBase ID: 88375
Molecular Formular: C7H6ClNO3
Molecular Mass: 187.58044
Monoisotopic Mass: 187.00362074
SMILES and InChIs

SMILES:
Clc1cc(c(cc1)[N+](=O)[O-])CO
Canonical SMILES:
OCc1cc(Cl)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H6ClNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-3,10H,4H2
InChIKey:
ULYZTHQGJXPEFT-UHFFFAOYSA-N

Cite this record

CBID:88375 http://www.chembase.cn/molecule-88375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-chloro-2-nitrophenyl)methanol
IUPAC Traditional name
(5-chloro-2-nitrophenyl)methanol
Synonyms
5-Chloro-2-nitrobenzyl alcohol
(5-Chloro-2-nitrophenyl)methanol
(5-Chloro-2-nitrophenyl)methanol
4-Chloro-2-(hydroxymethyl)nitrobenzene
5-Chloro-2-nitrobenzyl alcohol
5-氯-2-硝基苯甲醇
CAS Number
73033-58-6
EC Number
277-241-5
MDL Number
MFCD00007291
PubChem SID
162075335
24851273
PubChem CID
556066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 556066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7499249  LogD (pH = 7.4) 1.7499248 
Log P 1.7499249  Molar Refractivity 43.9992 cm3
Polarizability 16.645205 Å3 Polar Surface Area 63.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.150788 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
77-82°C expand Show data source
78-79 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Linear Formula
ClC6H3(NO2)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 187402 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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