3-fluoro-2-methylaniline

• ChemBase ID: 1753
• Molecular Formular: C7H8FN
• Molecular Mass: 125.1435232
• Monoisotopic Mass: 125.06407748
• SMILES: Cc1c(N)cccc1F
• Canonical SMILES: Cc1c(N)cccc1F
• InChI: InChI=1S/C7H8FN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3
• InChIKey: SLDLVGFPFFLYBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-methylaniline
• IUPAC Traditional name: 3-fluoro-2-methyl-aniline
• Synonyms: 3-Fluoro-2-methylaniline; 3-Fluoro-2-Methyl-Aniline; 3-Fluoro-2-methylaniline; 2-Amino-6-fluorotoluene; 3-Fluoro-o-toluidine; 3-Fluoro-2-methylaniline 99%; 3-氟邻甲苯胺; 3-氟-2-甲基苯胺

Database IDs

• CAS Number: 443-86-7
• EC Number: 207-142-4
• MDL Number: MFCD00007760
• PubChem SID: 46506560; 24853347; 160965209
• PubChem CID: 285553

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7978152
• LogD (pH = 7.4): 1.80041
• Log P: 1.8004432
• Molar Refractivity: 36.016 cm^3
• Polarizability: 12.8925 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.63
• LOG S: -1.03
• Solubility (Water): 1.17e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 7 °C(lit.); 7°C; 7°C
• Boiling Point: 205°C; 89-91 °C/15 mmHg(lit.); 89-91°C/15mm
• Flash Point: 186.8 °F; 86 °C; 86°C; 86°C(186°F)
• Density: 1.099; 1.099 g/mL at 25 °C(lit.)
• Refractive Index: 1.542; 1.5420; n20/D 1.542(lit.)
• Hydrophobicity(logP): 1.787

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38; 20/21/22-36/37/38
• Safety Statements: 26-28-36/37; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332-H315-H319-H373-H227
• GHS Precautionary statements: P210-P260-P305+P351+P338-P361-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

Product Information

• Purity: 95%; 98%; 98+%; 99%
• Linear Formula: FC6H3(CH3)NH2

DETAILS

DrugBank - DB01986

Drug information: experimental

Sigma Aldrich - 222674

Packaging
5, 25 g in glass bottle