4-Amino-2,3,5,6-tetrafluorobenzoic acid

HCID 70345

Notes Reactions

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Basic information

CAS: 944-43-4
Standard SMILES: Nc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIKey: WTNSXWSOTDBWOR-UHFFFAOYSA-N
Molecular formula: C7H3F4NO2
Average molar mass: 209.1 g/mol
Monoisotopic mass: 209.00999122

Names & identifiers

Preferred name: 4-Amino-2,3,5,6-tetrafluorobenzoic acid
IUPAC: 4-amino-2,3,5,6-tetrafluorobenzoic acid
English name: 4-Amino-2,3,5,6-tetrafluorobenzoic acid
Molecular formula: C7H3F4NO2
Molecular weight: 209.1

Names & synonyms

4-Amino-2,3,5,6-tetrafluorobenzoic acid944-43-4DTXSID90241465Benzoic acid, 4-amino-2,3,5,6-tetrafluoro-EINECS 213-409-6NSC 98742RefChem:97679DTXCID90163956213-409-6WTNSXWSOTDBWOR-UHFFFAOYSA-NMFCD000076474-AMINO-2,3,5,6-TETRAFLUOROBENZOICACID

Show more names

CHEMPACIFIC 43828RARECHEM AL BO 02264-Aminotetrafluorobenzoic acid4-Carboxy-2,3,5,6-tetrafluoroaniline4-Amino-2,3,5,6-tetrafluorobenzoicAcid>4-Amino-2,3,5,6-tetrafluorobenzoicacid99%4-azanyl-2,3,5,6-tetrafluoro-benzoic acid

2,3,5,6-Tetrafluoro-4-aminobenzoic acidNSC-987424-Amino-2356-tetrafluorobenzoic acidSB783292,3,5,6-Tetrafluoro-4-amino-benzoic acid4-amino-2,3,5,6-tetrafluoro-benzoic acid4-Amino-2,3,5,6-tetrafluorobenzoic acid, 99%NSC98742

Database identifiers

CAS: 944-43-4
PubChem CID: 70345
DTXSID: DTXSID90241465
UNII: SP4N3VPW4V
EC Number: 213-409-6
Nikkaji: J207.952F

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 224

Physicochemical properties

Melting point: 185 · 185-187 °C (lit.)
Boiling point: 283.6 · 283.6±40.0 °C(Predicted)
Density: 1.726 · 1.726±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to crystalline
pka: 2.32 · 2.32±0.10(Predicted)
color: White to Light red to Green
Water Solubility: Insoluble in water. Soluble in methanol (25 mg/ml).
BRN: 2121117 · 2121117
Major Application: peptide synthesis
InChI: 1S/C7H3F4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14)
InChIKey: WTNSXWSOTDBWOR-UHFFFAOYSA-N
SMILES: Nc1c(F)c(F)c(C(O)=O)c(F)c1F
CAS DataBase Reference: 944 · 944-43-4(CAS DataBase Reference)
UNSPSC Code: 12352202 · 12352202
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a-P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2922498590 · 2922498590
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 45 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

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2922498590
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a-P261-P305+P351+P338