2-Nitro-4-(trifluoromethyl)phenol

HCID 9816CAS 400-99-7
Substructure searchFind similar structures

Basic information

Standard SMILES
O=[N+]([O-])c1cc(C(F)(F)F)ccc1O
InChIKey
XZEDEVRSUANQEM-UHFFFAOYSA-N
Molecular formula
C7H4F3NO3
Average molar mass
207.11 g/mol
Monoisotopic mass
207.01432748

Names & identifiers

Preferred name
2-Nitro-4-(trifluoromethyl)phenol
IUPAC
2-nitro-4-(trifluoromethyl)phenol
English name
4-Hydroxy-3-nitrobenzotrifluoride
Molecular formula
C7H4F3NO3
Molecular weight
207.11

Names & synonyms

2-Nitro-4-(trifluoromethyl)phenolPhenol, 2-nitro-4-(trifluoromethyl)-BRN 2215510EINECS 206-927-9DTXSID6059946XZEDEVRSUANQEM-UHFFFAOYSA-4-06-00-02150 (Beilstein Handbook Reference)RefChem:88674DTXCID2039704206-927-9InChI=1/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12HXZEDEVRSUANQEM-UHFFFAOYSA-N
Show more names
4-Hydroxy-3-nitrobenalpha,alpha,alpha-trifluoro-22-nitro-4-trifluoromethlphenol5-Nitro-2-trifluoromethyl-phenol2-Nitro-4-(trifluormethyl)phenol2-nitro-4-(trifluoromethyl)-pheno4-HYDROXY-3-NITROBENZOTRIFLUOROIDE3-nitro-4-hydroxy-benzotrifluoride
400-99-74-Hydroxy-3-nitrobenzotrifluorideMFCD000097912-Nitro-4-Trifluoromethylphenol2-nitro-4-trifluoromethyl-phenol2-Nitro-alpha,alpha,alpha-trifluoro-p-cresolCU9AQU8UALp-Cresol, 2-nitro-alpha,alpha,alpha-trifluoro-

Database identifiers

CAS
400-99-7
PubChem CID
9816
DTXSID
DTXSID6059946
UNII
CU9AQU8UAL
EC Number
206-927-9
Nikkaji
J118.439C

Properties

Computed structural properties

XLogP
2.3
Topological polar surface area
66.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
0
Heavy atoms
14

Physicochemical properties

Boiling point
92 · 92-94 °C12 mm Hg(lit.)
Density
1.473 g/mL · 1.473 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.504(lit.)
Flash point
203 °F · 203 °F
storage temp.
Inert atmosphere,Room Temperature
form
Liquid

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 7 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
rtecs
GP2984950
hs_code
29089990
Toxicity
LD50 ipr-mus: 800 mg/kg JPMSAE 57,1763,68

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhenol, 2-nitro-4-(trifluoromethyl)-: INACTIVE

Applications

Uses2-Nitro-4-(trifluoromethyl)phenol has been used in the synthesis of 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propionic acid ethyl ester.

General Description2-Nitro-4-(trifluoromethyl)phenol is the major product of solution phase photodecomposition of fluorodifen.

Upstream & downstream products

Suppliers50 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

32 records
New reaction record

Linked notes

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