4-Amino-3-fluorobenzoic acid

HCID 9971CAS 455-87-8

Basic information

Standard SMILES
Nc1ccc(C(=O)O)cc1F
InChIKey
JSKXHTHMCCDEGD-UHFFFAOYSA-N
Molecular formula
C7H6FNO2
Average molar mass
155.13 g/mol
Monoisotopic mass
155.03825665

Names & identifiers

Preferred name
4-Amino-3-fluorobenzoic acid
IUPAC
4-amino-3-fluorobenzoic acid
English name
4-AMINO-3-FLUOROBENZOIC ACID
Molecular formula
C7H6FNO2
Molecular weight
155.13

Names & synonyms

4-Amino-3-fluorobenzoic acidBENZOIC ACID, 4-AMINO-3-FLUORO-NSC 25758EINECS 207-250-1BRN 2717314DTXSID701965403-14-00-01153 (Beilstein Handbook Reference)RefChem:97735DTXCID10119031207-250-1455-87-8MFCD01660374
Show more names
BUTTPARK 44\09-604-AMINO-3-FLUOROBENZ4-Amino-3-Fluorobenzoic3-fluoro-4-aminobenzoate4-Carboxy-2-fluoroaniline4-amino-3-fluoro-benzoicaci
4-Amino-3-fluoro-benzoic acid4-amino-3-fluorobenzenecarboxylic acid3-fluoro-4-aminobenzoic acid4-AMINO-3-FLUOROBENZOICACIDNSC25758WLN: ZR BF DVQSCHEMBL97816CHEMBL3278369

Database identifiers

CAS
455-87-8
PubChem CID
9971
DTXSID
DTXSID70196540
ChEMBL
CHEMBL3278369
EC Number
207-250-1
Nikkaji
J73.840I

Properties

Computed structural properties

XLogP
1
Topological polar surface area
63.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
11

Experimental & physicochemical properties

LogP1.41

Physicochemical properties

Melting point
215 · 215-218°C
Boiling point
320.8 · 320.8±27.0 °C(Predicted)
Density
1.43 · 1.430±0.06 g/cm3(Predicted)
storage temp.
Keep in dark place,Inert atmosphere,Room temperature
solubility
Hot Water
form
Fine Needles

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

rtecs
DG2525000
hs_code
2922498590
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
hazard_class
IRRITANT

Chemistry & industry

Applications · 1 item

Uses4-Amino-3-fluorobenzoic acid serves as a synthetic precursor for the preparation of 3-fluoro-4-acetamidobenzoic acid via acetylation with acetic anhydride, and reacts with 2-ethylbutyryl chloride to yield 4-(2-ethyl-butyramido)-3-fluorobenzoic acid. Its reaction with 1-piperidinecarbonyl chloride produces either piperidino aryl anhydride or N-aroyl-piperidine, depending on the workup conditions. In the synthesis of benzothiazole derivatives, it condenses with 2-aminothiophenol in polyphosphoric acid to generate 2-(4-amino-3-fluorophenyl)benzothiazole. Additionally, it functions as a monotopic linker in the construction of the metal-organic framework B-MV-PCN-521-R[4-8].

Suppliers50 total

常州帝通化工有限公司+86-0519-88298848 · [email protected]
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]
苏州启航生物科技有限公司18151111370 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Related reactions

53 records

Linked notes

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