4-(Difluoromethoxy)nitrobenzene

HCID 2737014
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Basic information

CAS
1544-86-1
Standard SMILES
O=[N+]([O-])c1ccc(OC(F)F)cc1
InChIKey
SVGGBARCOQPYMV-UHFFFAOYSA-N
Molecular formula
C7H5F2NO3
Average molar mass
189.12 g/mol
Monoisotopic mass
189.02374935

Names & identifiers

Preferred name
4-(Difluoromethoxy)nitrobenzene
IUPAC
1-(difluoromethoxy)-4-nitrobenzene
English name
4-(Difluoromethoxy)nitrobenzene
Molecular formula
C7H5F2NO3
Molecular weight
189.12

Names & synonyms

4-(Difluoromethoxy)nitrobenzene1544-86-11-(difluoromethoxy)-4-nitrobenzeneSVGGBARCOQPYMV-UHFFFAOYSA-DTXSID30371770RefChem:515845DTXCID30322803633-854-3InChI=1/C7H5F2NO3/c8-7(9)13-6-3-1-5(2-4-6)10(11)12/h1-4,7H1-(difluoromethoxy)-4-nitro-benzeneMFCD000850094-(difluoromethoxy)-1-nitrobenzene
Show more names
BUTTPARK 45\10-48α,α-Difluoro-p-nitroanisoleAnisole,α,α-difluoro-p-nitro-p-NitrophenyldifluoromethyletherDifluoromethyl4-nitrophenylether4-(Difluoromethoxy)nitrobenzene98%4-(Difluoromethoxy)nitrobenzen, 98%
Benzene, 1-(difluoromethoxy)-4-nitro-4-difluoromethoxynitrobenzeneSCHEMBL4918677SCHEMBL6194967YQF09431-Difluoromethoxy-4-nitro-benzene4-Nitro-alpha,alpha-difluoroanisoleSBB064885

Database identifiers

CAS
1544-86-1
PubChem CID
2737014
DTXSID
DTXSID30371770
EC Number
633-854-3
Nikkaji
J1.191.310E

Properties

Computed structural properties

XLogP
3
Topological polar surface area
55.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
13

Physicochemical properties

Melting point
37 · 37-40 °C (lit.)
Boiling point
108 °C · 108 °C
Density
1.384 · 1.384±0.06 g/cm3(Predicted)
Flash point
230 °F · >230 °F
storage temp.
2 · 2-8°C
form
powder to lump

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (10.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (10.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)；Acute Tox. 4 (10.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (10.9%)；STOT SE 3 (89.1%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk
3
ridadr
3276
hs_code
29049090
risk_code
22-36/37/38
Signal word
Warning

Chemistry & industry

Applications · 2 items

Uses4-(Difluoromethoxy)nitrobenzene is an industrial chemical that can be used to make 4-fluoro-3-pyridinol (F3P), a compound that has potential as a new drug for the treatment of cancer. The synthesis of F3P begins with the reaction of 4-(difluoromethoxy)nitrobenzene and potassium hydroxide in methanol, which yields 4-fluoro-3-hydroxypyridine. This product is then reacted with ammonia gas and pyridine to yield F3P. The final step involves heating the product at high temperature with nitric acid, which yields nitrobenztriazole.

General Description4-(Difluoromethoxy)nitrobenzene (1-(difluoromethoxy)-4-nitrobenzene) can be synthesized by reacting 4-nitrophenol with KOH, water and methanol.

Suppliers68 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
宁波振岳医药科技有限公司19817745290 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

4 records
New reaction record

Compound notes

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