1-fluoro-3-isocyanatobenzene

• ChemBase ID: 35921
• Molecular Formular: C7H4FNO
• Molecular Mass: 137.1111632
• Monoisotopic Mass: 137.02769197
• SMILES: C(=Nc1cc(F)ccc1)=O
• Canonical SMILES: O=C=Nc1cccc(c1)F
• InChI: InChI=1S/C7H4FNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• InChIKey: RIKWVZGZRYDACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-isocyanatobenzene
• IUPAC Traditional name: 1-fluoro-3-isocyanatobenzene
• Synonyms: 3-Fluorophenyl isocyanate; 1-Fluoro-3-isocyanatobenzene; 3-Isocyanatofluorobenzene; 3-Fluorophenyl isocyanate 97%; 3-Fluorophenyl isocyanate; 3-氟苯基异氰酸酯; 3-氟异氰酸苯酯

Database IDs

• CAS Number: 404-71-7
• EC Number: 206-966-1
• MDL Number: MFCD00002015
• Beilstein Number: 774879
• PubChem SID: 24849810; 160999228
• PubChem CID: 123064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0255034
• LogD (pH = 7.4): 2.0255034
• Log P: 2.0255034
• Molar Refractivity: 35.3464 cm^3
• Polarizability: 12.363508 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 145°C
• Boiling Point: 56-58°C/14mm; 56-58°C/14mm
• Flash Point: 107.6 °F; 41°C; 41°C(105°F); 42 °C
• Density: 1.201; 1.201 g/mL at 25 °C(lit.); 1.207
• Refractive Index: 1.514; 1.5141; n20/D 1.514(lit.)
• Hydrophobicity(logP): 0.058

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive; Toxic/Flammable/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 3080; UN3080
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 10-20/21/22-36/37/38; 10-23/25-36/37/38-42
• Safety Statements: 23-26-36/37-38-45; 26-27-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335; H300-H330-H315-H319-H335-H334-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-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 3080 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 97+%
• Linear Formula: FC6H4NCO

DETAILS

Sigma Aldrich - 159360

Packaging
5 g in glass bottle