CAS 446-32-2 4-Fluoroanthranilic acid (HCID 2724967)

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Basic information

CAS: 446-32-2
Standard SMILES: Nc1cc(F)ccc1C(=O)O
InChIKey: LGPVTNAJFDUWLF-UHFFFAOYSA-N
Molecular formula: C7H6FNO2
Average molar mass: 155.13 g/mol
Monoisotopic mass: 155.03825665

Names & identifiers

Preferred name: 4-Fluoroanthranilic acid
IUPAC: 2-amino-4-fluorobenzoic acid
English name: 2-Amino-4-fluorobenzoic acid
Molecular formula: C7H6FNO2
Molecular weight: 155.13

Names & synonyms

2-Amino-4-fluorobenzoic acid446-32-24-Fluoroanthranilic acidEINECS 207-163-9DTXSID20196237RefChem:523371DTXCID30118728207-163-9MFCD00075553BENZOIC ACID, 2-AMINO-4-FLUORO-2-amino-4-fluoro-benzoic acid4n8q

Show more names

2-Amino-4-fLBUTTPARK 15\04-96TIMTEC-BB SBB0065904-Fluoranthranilsure2-Amino-4-fluorobenzoicDebrisoquine Impurity 9Fluoro-2-aMinobenzoic acid4-FluoroanthranilicAcid>4,6-difluoro-2H-indol-2-one

amino-4-fluorobenzoic acid4-fluoro-2-aminobenzoic acid2-amino 4-fluoro benzoic acid2-Amino-4-fluorobenzoic acid, 97%SY0018352-Amino-4-fluorobenzoicacidZ106939542FA0

Database identifiers

CAS: 446-32-2
PubChem CID: 2724967
DTXSID: DTXSID20196237
EC Number: 207-163-9
Nikkaji: J196.141A

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 192 · 192-196 °C (lit.)
Boiling point: 223.67 °C · 223.67°C (rough estimate)
Density: 1.3021 · 1.3021 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 4.88 · 4.88±0.10(Predicted)
color: White to Orange to Green
BRN: 2803665 · 2803665
Major Application: peptide synthesis
InChI: InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
InChIKey: LGPVTNAJFDUWLF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C=C1N
CAS DataBase Reference: 446 · 446-32-2(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES

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 54 reports by companies from 10 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: 29224999
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
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: P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a