2-fluoroaniline

• ChemBase ID: 2142
• Molecular Formular: C6H6FN
• Molecular Mass: 111.1169432
• Monoisotopic Mass: 111.04842742
• SMILES: Nc1ccccc1F
• Canonical SMILES: Nc1ccccc1F
• InChI: InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
• InChIKey: FTZQXOJYPFINKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoroaniline
• IUPAC Traditional name: 2-fluoroaniline
• Synonyms: 1-Amino-2-fluorobenzene; 2-Fluoroaniline; 2-Fluoroaniline; 2-Fluoroaniline 99+%; o-FLUOROANILINE; 2-氟苯胺

Database IDs

• CAS Number: 348-54-9
• EC Number: 206-478-9
• MDL Number: MFCD00007642
• Beilstein Number: 1524219
• PubChem SID: 24870208; 46507971; 160965596; 24894844
• PubChem CID: 9584

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.264065
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2866551
• LogD (pH = 7.4): 1.2870172
• Log P: 1.2870218
• Molar Refractivity: 30.9748 cm^3
• Polarizability: 11.1329365 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.26
• LOG S: -0.94
• Solubility (Water): 1.27e+01 g/l

PROPERTIES

Physical Property

• Melting Point: -29 °C(lit.); -29°C; -29°C
• Boiling Point: 171-173°C; 182-183 °C(lit.); 182-183°C
• Flash Point: 140 °F; 60 °C; 60°C; 60°C(140°F)
• Density: 1.151; 1.151 g/mL at 25 °C(lit.); 1.152
• Refractive Index: 1.542; 1.5420; n20/D 1.544; n20/D 1.544(lit.)
• Hydrophobicity(logP): 1.26 [HANSCH,C ET AL. (1995)]

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2941; UN2941
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-33-36/38; 22-37/38-41; R:22-36/37/38-48
• Safety Statements: 26-28-36/37; 26-39; S:26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335; H331-H302-H312-H315-H319-H226-H373
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2941 6.1/PG 3

Product Information

• Purity: ≥90% (GC); ≥99%; 98%; 99%
• Grade: technical
• Linear Formula: FC6H4NH2

DETAILS

MP Biomedicals - 05207907

MP Biomedicals Rare Chemical collection

DrugBank - DB02403

Drug information: experimental

Apollo Scientific Ltd - PC3390

Intermediate for the synthesis of Flurbiprofen, an important NSAID.

Sigma Aldrich - F3401

Packaging
25, 100, 500 g in glass bottle
Biochem/physiol Actions
The metabolism and excretion of the xenobiotic compound 2-fluoroaniline is important due to human exposure in manufacturing. It is found to be very efficiently metabolized, primarily by 4-hydroxylation with subsequent sulfate or glucuronide formation. N-Acetylation is also observed. At least 80% of the dose is excreted in the urine within 24 hr.1 2-Fluoroaniline exerts its nephrotoxic effect through 4-hyroxylation and subsequent p-benzoquinonimine formation.2

Sigma Aldrich - 46470

Biochem/physiol Actions
The metabolism and excretion of the xenobiotic compound 2-fluoroaniline is important due to human exposure in manufacturing. It is found to be very efficiently metabolized, primarily by 4-hydroxylation with subsequent sulfate or glucuronide formation. N-Acetylation is also observed. At least 80% of the dose is excreted in the urine within 24 hr.1 2-Fluoroaniline exerts its nephrotoxic effect through 4-hyroxylation and subsequent p-benzoquinonimine formation.2