3-Nitro-2,6-xylenol

HCID 81476

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Basic information

CAS: 6994-63-4
Standard SMILES: Cc1ccc([N+](=O)[O-])c(C)c1O
InChIKey: TZASZCQVZPLXHP-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol
Monoisotopic mass: 167.05824315

Names & identifiers

Preferred name: 3-Nitro-2,6-xylenol
IUPAC: 2,6-dimethyl-3-nitrophenol
English name: 3-nitro-2,6-xylenol
Molecular formula: C8H9NO3
Molecular weight: 167.16

Names & synonyms

2,6-dimethyl-3-nitrophenol6994-63-43-Nitro-2,6-xylenolEINECS 230-267-0DTXSID20220223RefChem:504414DTXCID20142714230-267-0MFCD09971492NitroxylenolePhenol, 2,6-dimethyl-3-nitro-CBP8NRP42T

Show more names

2,6-dimethyl-3-nitro phenol2,6-dimethyl-3-nitro-phenolSCHEMBL1265167SCHEMBL12671218SCHEMBL27957527AKOS008109966DH-0726SY172844

Database identifiers

CAS: 6994-63-4
PubChem CID: 81476
DTXSID: DTXSID20220223
UNII: CBP8NRP42T
EC Number: 230-267-0
Nikkaji: J60.150K

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 178

Physicochemical properties

Melting point: 99 · 99-100 °C(Solv: benzene (71-43-2))
Boiling point: 292.4 · 292.4±28.0 °C(Predicted)
Density: 1.263 · 1.263±0.06 g/cm3(Predicted)
pka: 9.45 · 9.45±0.28(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 312 · H312-H302-H332
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
HS Code: 2908190090 · 2908190090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)

Safety data

hs_code: 2908190090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H312-H302-H332
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501

Chemistry & industry

Applications

Uses3-nitro-2,6-Xylenol is a useful reactant and building block and has been used in the preparation of luminescent 10-carboxymethylacridinium derivatives.