1,3-difluoro-2-isocyanatobenzene

• ChemBase ID: 95088
• Molecular Formular: C7H3F2NO
• Molecular Mass: 155.1016264
• Monoisotopic Mass: 155.01827016
• SMILES: N(=C=O)c1c(cccc1F)F
• Canonical SMILES: O=C=Nc1c(F)cccc1F
• InChI: InChI=1S/C7H3F2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
• InChIKey: YXHDLKWTPVMIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-2-isocyanatobenzene
• IUPAC Traditional name: 1,3-difluoro-2-isocyanatobenzene
• Synonyms: 2,6-Difluorophenyl isocyanate; 2,6-Difluorophenyl isocyanate 97%; 2,6-Difluorophenyl isocyanate; 2,6-二氟苯基异氰酸酯

Database IDs

• CAS Number: 65295-69-4
• EC Number: 000-000-0
• MDL Number: MFCD00001998
• Beilstein Number: 7115873
• PubChem SID: 24858656; 162081738
• PubChem CID: 522162

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: 12.204002 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22-25 °C(lit.); 22-25°C; 22-25°C
• Boiling Point: 60 °C/10 mmHg(lit.); 60°C/10mm; 60°C/10mm
• Flash Point: 136.4 °F; 58 °C; 58°C; 58°C(136°F)
• Refractive Index: 1.4298; 1.4928; n20/D 1.4928(lit.)

Safety Information

• Storage Warning: Lachrymatory/Moisture sensitive; Moisture Sensitive
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2930; UN2930
• 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: 22-26-36/37-45; 23-26-28-37/39
• 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-H228
• GHS Precautionary statements: P210-P301+P310-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 2930 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: F2C6H3NCO

DETAILS

Sigma Aldrich - 308196

Packaging
1, 5 g in glass bottle