CAS 79544-31-3 3,4-Dinitrobenzyl alcohol (HCID 157302)

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Basic information

CAS: 79544-31-3
Standard SMILES: O=[N+]([O-])c1ccc(CO)cc1[N+](=O)[O-]
InChIKey: GALBVKDHQBDIJR-UHFFFAOYSA-N
Molecular formula: C7H6N2O5
Average molar mass: 198.13 g/mol
Monoisotopic mass: 198.02767129

Names & identifiers

Preferred name: 3,4-Dinitrobenzyl alcohol
IUPAC: (3,4-dinitrophenyl)methanol
English name: 3,4-Dinitrobenzyl alcohol
Molecular formula: C7H6N2O5
Molecular weight: 198.13

Names & synonyms

(3,4-Dinitrophenyl)methanol3,4-Dinitrobenzyl alcoholBenzenemethanol, 3,4-dinitro-QGR7VYD4JX3,4-dinitroBenzenemethanolEINECS 279-178-9DTXSID90229763RefChem:91232DTXCID40152254279-178-9GALBVKDHQBDIJR-UHFFFAOYSA-N79544-31-3

Show more names

ZINC06091872

MFCD00007094Benzenemethanol,3,4-dinitro-3,4-DinitrobenzylalcoholUNII-QGR7VYD4JX3,4-dini-trobenzyl alcoholSCHEMBL515466(3,4-Dinitro-phenyl)-methanol(3,4-Dinitrophenyl)methanol #

Database identifiers

CAS: 79544-31-3
PubChem CID: 157302
DTXSID: DTXSID90229763
UNII: QGR7VYD4JX
EC Number: 279-178-9
Nikkaji: J150.029E

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 112 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 233

Physicochemical properties

Boiling point: 433.1 · 433.1±30.0 °C(Predicted)
Density: 1.56 · 1.560±0.06 g/cm3(Predicted)
pka: 13.26 · 13.26±0.10(Predicted)
form: solid
color: Yellow
FDA UNII: 7 VYD4JX · QGR7VYD4JX
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 261 · P261-P271-P280
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.