2,4-difluoro-1-isocyanatobenzene

• ChemBase ID: 27612
• Molecular Formular: C7H3F2NO
• Molecular Mass: 155.1016264
• Monoisotopic Mass: 155.01827016
• SMILES: C(=Nc1c(cc(cc1)F)F)=O
• Canonical SMILES: O=C=Nc1ccc(cc1F)F
• InChI: InChI=1S/C7H3F2NO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• InChIKey: HNENEALJPWJWJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-1-isocyanatobenzene
• IUPAC Traditional name: 2,4-difluoro-1-isocyanatobenzene
• Synonyms: 2,4-Difluoro-1-isocyanatobenzene; 2,4-Difluorophenyl isocyanate; 2,4-DIFLUOROPHENYL ISOCYANATE; 2,4-二氟苯基异氰酸酯

Database IDs

• CAS Number: 59025-55-7
• MDL Number: MFCD00001997
• Beilstein Number: 2831577
• PubChem SID: 24855072; 160990919; 24862982
• PubChem CID: 593258

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: 12.202599 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Boiling Point: 42 °C/6 mmHg(lit.); 64-66°C/10mm
• Flash Point: 131 °F; 50°C(122°F); 55 °C
• Density: 1.309 g/mL at 25 °C(lit.); 1.310
• Refractive Index: 1.4920; n20/D 1.490; n20/D 1.490(lit.)
• Hydrophobicity(logP): 0.201

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2478; UN3080
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; II
• Risk Statements: 10-23/25-36/37/38-42; 20/21/22-36/37/38-42
• Safety Statements: 23-26-36/37/39-45; 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H334-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-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 2478 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%; 95%; 98+%; 99%
• Grade: purum
• Linear Formula: F2C6H3NCO

DETAILS

MP Biomedicals - 05214356

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 250759

包装
5, 25 g in glass bottle