Molfinder
Home
Support
About Us
Data Source
Statistics
Blogs
Molecule
ID:7625
Structure
Similarity
Functional Group
Text
General Information
Structure
Loading...
Molecular Formula
C₇H₄FNO₃
Molecular Mass
169.1099632
Exact Mass
169.01752121
Charge
0
InChI
InChI=1S/C7H4FNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H
InChIKey
VVXFDFQEIRGULC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1F)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(c(c1)C=O)F)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7684343
LogD (pH = 7.4)
1.7684343
Log P
1.7684343
Molar Refractivity
39.1789
Polarizability
13.955264
Polar Surface Area
60.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...
Quote
Download
Navigation
General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
IUPAC Traditional name
•
IUPAC name
•
Synonyms
Registration numbers
Properties
•
Product Information
•
Safety Information
•
Physical Property
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
PC6552
Matrix Scientific
002718
Sigma Aldrich
454281
Alfa Aesar
L19233
Chemik
CHB22100
Enamine
EN300-78177
Bide Pharmatech
BD10307
A&J Pharmtech
AJA-O5900
Academic Data
PubChem
2734770
Names and Identifiers
IUPAC Traditional name
2-fluoro-5-nitrobenzaldehyde
IUPAC name
2-fluoro-5-nitrobenzaldehyde
Synonyms
2-Fluoro-5-nitrobenzaldehyde
4-Fluoro-3-formylnitrobenzene
2-Fluoro-5-nitrobenzaldehyde
2-氟-5-硝基苯甲醛
5-Nitro-2-fluorobenzaldehyde
Registration numbers
CAS Number
27996-87-8
PubChem SID
24868563
160970932
Beilstein Number
1950329
EC Number
000-000-0
MDL Number
MFCD00042298
PubChem CID
2734770
Properties
Product Information
Purity
97%
Source
95%
Source
98%
Source
Linear Formula
FC6H3(NO2)CHO
Source
Safety Information
Storage Warning
IRRITANT
Source
Irritant/Air Sensitive/Store under Argon
Source
Air Sensitive
Source
TSCA Listed
false
Source
否
Source
MSDS Link
Download link
Source
Download link
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
German water hazard class
3
Source
GHS Signal Word
Warning
Source
Risk Statements
36/37/38
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
European Hazard Symbols
Irritant (Xi)
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
Safety Statements
26
-
36
Source
26
-
37
Source
Physical Property
Melting Point
57-60°C
Source
57-60 °C(lit.)
Source
57-59°C
Source
Hydrophobicity(logP)
1.688
Source
Molecule Details
Sigma Aldrich
454281
Packaging
1 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
CAS Number
•
PubChem SID
•
Beilstein Number
•
EC Number
•
MDL Number
•
PubChem CID
Irritant (Xi)