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434-76-4 molecular structure
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2-amino-6-fluorobenzoic acid

ChemBase ID: 6870
Molecular Formular: C7H6FNO2
Molecular Mass: 155.1264432
Monoisotopic Mass: 155.03825666
SMILES and InChIs

SMILES:
OC(=O)c1c(N)cccc1F
Canonical SMILES:
OC(=O)c1c(N)cccc1F
InChI:
InChI=1S/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)
InChIKey:
RWSFZKWMVWPDGZ-UHFFFAOYSA-N

Cite this record

CBID:6870 http://www.chembase.cn/molecule-6870.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-fluorobenzoic acid
IUPAC Traditional name
2-amino-6-fluorobenzoic acid
Synonyms
2-Amino-6-fluorobenzoic acid
2-Amino-6-fluorobenzoic acid
6-Fluoroanthranilic acid
2-Carboxy-3-fluoroaniline
2-Amino-6-fluorobenzoic acid 97%
6-氟邻氨基苯甲酸
2-氨基-6-氟苯甲酸
CAS Number
434-76-4
EC Number
000-000-0
MDL Number
MFCD00067781
Beilstein Number
3540926
PubChem SID
160970177
24868042
24846132
PubChem CID
521142

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1218762  H Acceptors
H Donor LogD (pH = 5.5) 0.075797826 
LogD (pH = 7.4) -1.56743  Log P 1.5946047 
Molar Refractivity 38.231 cm3 Polarizability 13.585787 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165-167°C expand Show data source
165-167°C expand Show data source
165-172°C expand Show data source
167-169 °C(lit.) expand Show data source
168 - 169°C expand Show data source
Flash Point
>110°C expand Show data source
Hydrophobicity(logP)
1.118 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (T) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
H2NC6H3(F)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 443026 external link
Application
Used in the synthesis of a novel benzamide with potent neuroleptic activity.1
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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