1-fluoro-4-isocyanatobenzene

• ChemBase ID: 35545
• Molecular Formular: C7H4FNO
• Molecular Mass: 137.1111632
• Monoisotopic Mass: 137.02769197
• SMILES: C(=Nc1ccc(F)cc1)=O
• Canonical SMILES: O=C=Nc1ccc(cc1)F
• InChI: InChI=1S/C7H4FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• InChIKey: DSVGFKBFFICWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-isocyanatobenzene
• IUPAC Traditional name: 1-fluoro-4-isocyanatobenzene
• Synonyms: 4-Fluorophenyl isocyanate; 1-Fluoro-4-isocyanatobenzene; 4-Isocyanatofluorobenzene; 1-Fluoro-4-isocyanatobenzene; 4-Fluorophenyl isocyanate 98%; 4-Fluorophenyl isocyanate; 对氟苯基异氰酸酯; 4-氟苯基异氰酸酯

Database IDs

• CAS Number: 1195-45-5
• EC Number: 214-799-0
• MDL Number: MFCD00002023
• Beilstein Number: 471609
• PubChem SID: 24894767; 160998852
• PubChem CID: 70955

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: 12.362935 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55 °C/8 mmHg(lit.); 55°C/8mm; 55-56°C/8mm
• Flash Point: 127.4 °F; 52°C; 52°C(125°F); 53 °C
• Density: 1.206; 1.206 g/mL at 25 °C(lit.); 1.210
• Refractive Index: 1.514; 1.5140; n20/D 1.5141(lit.)

Safety Information

• Storage Warning: Flammable/Toxic/Irritant/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon; IRRITANT; Moisture Sensitive
• 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: 10-23/25-36/37/38-42; 20/21/22-36-42
• Safety Statements: 23-26-36/37; 23-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H317-H319-H332-H334; 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-P342 + P311
• 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: 98+%; 99%
• Linear Formula: FC6H4NCO

DETAILS

Sigma Aldrich - F14335

Packaging
5, 10 g in glass bottle