Methyl 2,4-difluoro-5-nitrobenzoate

HCID 11447263
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
125568-71-0
Standard SMILES
COC(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIKey
KLMBOVOUTOBMLS-UHFFFAOYSA-N
Molecular formula
C8H5F2NO4
Average molar mass
217.13 g/mol
Monoisotopic mass
217.01866396

Names & identifiers

Preferred name
Methyl 2,4-difluoro-5-nitrobenzoate
IUPAC
methyl 2,4-difluoro-5-nitrobenzoate
English name
2,4-DIFLUORO-5-NITROBENZOIC ACID METHYL ESTER
Molecular formula
C8H5F2NO4
Molecular weight
217.13

Names & synonyms

Methyl 2,4-difluoro-5-nitrobenzoate125568-71-0DTXSID50466152RefChem:1089279DTXCID104169712,4-DIFLUORO-5-NITROBENZOIC ACID METHYL ESTERBENZOIC ACID, 2,4-DIFLUORO-5-NITRO-, METHYL ESTERMFCD07779369Methyl 2,4-difluoro-5-nitro-benzoate2,4-Dfluoro-5-nitrobenzoicacidmethylesterSCHEMBL22473822,4-Difluoro-5-nitro-benzoic acid methyl ester
Show more names
2,4-difluoro-5-nitrobenzoateMethyl 2,4-difluoro-5-nitrobenzoate 98%2,4-Dfluoro-5-nitrobenzoic acid methyl ester
KLMBOVOUTOBMLS-UHFFFAKLMBOVOUTOBMLS-UHFFFAOYSA-NMethyl2,4-difluoro-5-nitrobenzoateAKOS009485781AB11769CS-W019417DS-1000SY030551

Database identifiers

CAS
125568-71-0
PubChem CID
11447263
DTXSID
DTXSID50466152
EC Number
187-829-2

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
72.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
2
Heavy atoms
15

Physicochemical properties

Boiling point
310.1 · 310.1±42.0 °C(Predicted)
Density
1.471 · 1.471±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.
Sealed in dry,Room Temperature
Appearance
White to light yellow Solid
InChI
InChI=1S/C8H5F2NO4/c1-15-8(12)4-2-7(11(13)14)6(10)3-5(4)9/h2-3H,1H3
InChIKey
KLMBOVOUTOBMLS-UHFFFAOYSA-N

Safety & regulation

Safety data

hs_code
2921490090
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H319-H335-H302+H312+H332-H315
Precautionary statements
P280-P301+P312-P304+P340

Chemistry & industry

Upstream & downstream products

Suppliers70 total

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海策嵘生物科技有限公司[email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
常州市阿尔捷化工商贸有限公司13813686894 · [email protected]
南京林叶化学试剂有限公司13376084917 13376082704 · [email protected]

Related reactions

14 records
New reaction record

Compound notes

Loading…