1,4-difluoro-2-isocyanatobenzene

• ChemBase ID: 95087
• Molecular Formular: C7H3F2NO
• Molecular Mass: 155.1016264
• Monoisotopic Mass: 155.01827016
• SMILES: N(=C=O)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(cc1N=C=O)F
• InChI: InChI=1S/C7H3F2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
• InChIKey: SNHIIFOXCRYGGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluoro-2-isocyanatobenzene
• IUPAC Traditional name: 1,4-difluoro-2-isocyanatobenzene
• Synonyms: 1,4-Difluoro-2-isocyanatobenzene; 2,5-Difluorophenyl isocyanate 97%; 2,5-Difluorophenyl isocyanate; 2,5-二氟苯基异氰酸酯; 2,5-二氟异氰酸苯酯

Database IDs

• CAS Number: 39718-32-6
• EC Number: 000-000-0
• MDL Number: MFCD00013843
• Beilstein Number: 2091753
• PubChem SID: 162081737; 24863348
• PubChem CID: 2733266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1682053
• LogD (pH = 7.4): 2.1682053
• Log P: 2.1682053
• Molar Refractivity: 35.5628 cm^3
• Polarizability: 12.203537 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78°C/33mm; 78°C/33mm
• Flash Point: 132.8 °F; 56 °C; 56°C; 56°C(132°F)
• Density: 1.323; 1.323 g/mL at 25 °C(lit.)
• Refractive Index: 1.494; 1.4940; n20/D 1.494(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Flammable/Harmful/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: 20/21/22-36/37/38; 23/25-36/37/38-42
• Safety Statements: 23-26-36/37/39-45; 23-26-45
• TSCA Listed: 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

Product Information

• Purity: 98%
• Linear Formula: F2C6H3NCO

DETAILS

Sigma Aldrich - 374903

Packaging
1 g in ampule
Application
Used in the preparation of a potential antiatherosclerotic agent.1