2,4-Dinitrobenzenemethanol

HCID 20974
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Basic information

CAS
4836-66-2
Standard SMILES
O=[N+]([O-])c1ccc(CO)c([N+](=O)[O-])c1
InChIKey
ZKKOBDGQUYKWFN-UHFFFAOYSA-N
Molecular formula
C7H6N2O5
Average molar mass
198.13 g/mol
Monoisotopic mass
198.0276713

Names & identifiers

Preferred name
2,4-Dinitrobenzenemethanol
IUPAC
(2,4-dinitrophenyl)methanol
English name
2 4-DINITROBENZYL ALCOHOL 97
Molecular formula
C7H6N2O5
Molecular weight
198.13

Names & synonyms

2,4-Dinitrobenzyl alcohol4836-66-2Benzenemethanol, 2,4-dinitro-2,4-DinitrobenzenemethanolDTXSID10197495HG8U73935QRefChem:908770DTXCID20119986(2,4-dinitrophenyl)methanol2 4-DINITROBENZYL ALCOHOL2 4-DINITROBENZYL ALCOHOL 97CCRIS 1765
Show more names
2,4-dinitro-benzylalcoho2 4-DINITROBENZYL ALCOHOL 97
BRN 3056138MFCD00625756BENZYL ALCOHOL, 2,4-DINITRO-4-06-00-02631 (Beilstein Handbook Reference)SCHEMBL3124261SCHEMBL7665273ZKKOBDGQUYKWFN-UHFFFAOYSA-NAKOS014315688

Database identifiers

CAS
4836-66-2
PubChem CID
20974
DTXSID
DTXSID10197495
UNII
HG8U73935Q
Nikkaji
J65.997E

Properties

Computed structural properties

XLogP
0.7
Topological polar surface area
112 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
14

Physicochemical properties

Melting point
114 · 114-118 °C(lit.)
Boiling point
377.8 · 377.8±27.0 °C(Predicted)
Density
1.56 · 1.560±0.06 g/cm3(Predicted)
pka
13.02 · 13.02±0.10(Predicted)
RTECS
5463500 · DO5463500

Safety & regulation

Safety data

rtecs
DO5463500

Chemistry & industry

Pharmacology

Metabolism/Metabolites2,4-dinitrobenzylalcohol has known human metabolites that include Sulfuric acid 2,4-dinitrobenzyl ester.

Upstream & downstream products

Suppliers14 total

宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉艾瑞尔化学科技有限公司18986259541 18986259541 · [email protected]
武汉凯美克化学科技有限公司027-87342388 18086026008 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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