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31839-20-0 molecular structure
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5-hydroxy-4-methoxy-2-nitrobenzoic acid

ChemBase ID: 54389
Molecular Formular: C8H7NO6
Molecular Mass: 213.14428
Monoisotopic Mass: 213.02733695
SMILES and InChIs

SMILES:
c1(c([N+](=O)[O-])cc(c(c1)O)OC)C(=O)O
Canonical SMILES:
COc1cc([N+](=O)[O-])c(cc1O)C(=O)O
InChI:
InChI=1S/C8H7NO6/c1-15-7-3-5(9(13)14)4(8(11)12)2-6(7)10/h2-3,10H,1H3,(H,11,12)
InChIKey:
VAFJDIUJDDCMHN-UHFFFAOYSA-N

Cite this record

CBID:54389 http://www.chembase.cn/molecule-54389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-4-methoxy-2-nitrobenzoic acid
IUPAC Traditional name
5-hydroxy-4-methoxy-2-nitrobenzoic acid
Synonyms
5-Hydroxy-4-methoxy-2-nitrobenzoic acid
5-Carboxy-2-methoxy-4-nitrophenol
4-Carboxy-2-hydroxy-5-nitroanisole
5-Hydroxy-4-methoxy-2-nitrobenzoic acid 95+%
CAS Number
31839-20-0
MDL Number
MFCD10666941
PubChem SID
162059152
PubChem CID
13915669

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3764284  H Acceptors
H Donor LogD (pH = 5.5) -1.8740231 
LogD (pH = 7.4) -2.628846  Log P 1.1095763 
Molar Refractivity 49.083 cm3 Polarizability 17.917501 Å3
Polar Surface Area 112.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178 - 180 (dec) °C expand Show data source
178-180°C(dec) expand Show data source
178-180(dec.)°C expand Show data source
Hydrophobicity(logP)
0.969 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source
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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