2,6-Xylenol, 4-nitro-

HCID 17030
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Substructure searchFind similar structures

Basic information

CAS
2423-71-4
Standard SMILES
Cc1cc([N+](=O)[O-])cc(C)c1O
InChIKey
FNORUNUDZNWQFF-UHFFFAOYSA-N
Molecular formula
C8H9NO3
Average molar mass
167.16 g/mol
Monoisotopic mass
167.05824315

Names & identifiers

Preferred name
2,6-Xylenol, 4-nitro-
IUPAC
2,6-dimethyl-4-nitrophenol
English name
2,6-DIMETHYL-4-NITROPHENOL
Molecular formula
C8H9NO3
Molecular weight
167.16

Names & synonyms

2,6-DIMETHYL-4-NITROPHENOL2423-71-44-Nitro-2,6-xylenolPhenol, 2,6-dimethyl-4-nitro-4-Nitro-2,6-dimethylphenol2,6-Xylenol, 4-nitro-NSC 2990AI3-19039BRN 1873275EINECS 219-353-9DTXSID50178925RefChem:445872
Show more names
4-nitro-6-xylenol2,6-dimethyl-4-nitrophenolate2,6-Dimethyl-4-nitrophenol>2,6-Dimethyl-4-nitrophenol 98%
DTXCID10101416Phenol, 2,6-dimethyl-4-nitro-(9CI)219-353-9InChI=1/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2HMFCD00007339Phenol,6-dimethyl-4-nitro-SCHEMBL655655WLN: WNR DQ C1 E1

Database identifiers

CAS
2423-71-4
PubChem CID
17030
DTXSID
DTXSID50178925
UNII
A5X46MMK2G
EC Number
219-353-9
Nikkaji
J107.283H

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
66.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
12

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point
168 °C · 168 °C (dec.)(lit.)
Boiling point
285.73 °C · 285.73°C (rough estimate)
Density
1.182 · 1.1820 (estimate)
refractive index
1.5774 · 1.5774 (estimate)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
DMSO (Slightly), Methanol (Slightly, Sonicated)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationPhenol, 2,6-dimethyl-4-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
rtecs
ZE8225000
hs_code
29089990
Toxicity
mouse,LDLo,intraperitoneal,500mg/kg (500mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 64, 1954.
risk_code
36/37/38

Chemistry & industry

Applications · 2 items

Uses2,6-Dimethyl-4-nitrophenol was used to study the disposition requirement for binding of p-nitrophenol and sodium p-nitrophenolate like substrates with cyclohexaamylaose. It was used as internal standard in determination of 4-nitrophenol and 3-methyl-4-nitrophenol in human urine by liquid chromatography combined with tandem mass spectrometry .

Uses2,6-Dimethyl-4-nitrophenol is a useful compound for the production and characterization of bio-oil from hardwood and softwood lignin.

Upstream & downstream products

Suppliers71 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海策嵘生物科技有限公司[email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Related reactions

73 records
New reaction record

Compound notes

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