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1016-58-6 molecular structure
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(4,5-dimethoxy-2-nitrophenyl)methanol

ChemBase ID: 52394
Molecular Formular: C9H11NO5
Molecular Mass: 213.18734
Monoisotopic Mass: 213.06372246
SMILES and InChIs

SMILES:
C(c1c(cc(c(c1)OC)OC)[N+](=O)[O-])O
Canonical SMILES:
COc1cc([N+](=O)[O-])c(cc1OC)CO
InChI:
InChI=1S/C9H11NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-4,11H,5H2,1-2H3
InChIKey:
WBSCOJBVYHQOFB-UHFFFAOYSA-N

Cite this record

CBID:52394 http://www.chembase.cn/molecule-52394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4,5-dimethoxy-2-nitrophenyl)methanol
IUPAC Traditional name
(4,5-dimethoxy-2-nitrophenyl)methanol
Synonyms
4,5-Dimethoxy-2-nitrobenzyl alcohol
6-Nitroveratryl alcohol
4,5-Dimethoxy-2-nitrobenzyl alcohol 98%
4,5-Dimethoxy-2-nitrobenzyl alcohol
(4,5-Dimethoxy-2-nitrophenyl)methanol
6-硝基藜卢基醇
4,5-二甲氧基-2-硝基苯甲醇
CAS Number
1016-58-6
EC Number
213-806-4
MDL Number
MFCD00014701
Beilstein Number
1880093
PubChem SID
24864489
162057157
PubChem CID
66097

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.20638  H Acceptors
H Donor LogD (pH = 5.5) 0.8305377 
LogD (pH = 7.4) 0.8305376  Log P 0.83053774 
Molar Refractivity 52.1208 cm3 Polarizability 19.802954 Å3
Polar Surface Area 81.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144-148°C expand Show data source
145-148 °C expand Show data source
145-148 °C(lit.) expand Show data source
145-148°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
O2NC6H2(OCH3)2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 392847 external link
Packaging
10 g in glass bottle
Sigma Aldrich - 38764 external link
Other Notes
Photolabile protecting group1,2,3

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reagent for the protection of alcohols, etc., as ethers which can be cleaved by photolysis involving intramolecular rearrangement to derivatives of o-nitrosobenzaldehyde, which are readily cleaved by hydrolysis: J. Am. Chem. Soc., 92, 6333 (1970); J. Org. Chem., 37, 2281, 2285 (1972).
  • • For reviews of photochemical protecting groups in organic synthesis, see: Synthesis, 1 (1980); Org. Photochem., 9, 225 (1987).
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PATENTS

PATENTS

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INTERNET

INTERNET

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