2-chloro-1-fluoro-4-isocyanatobenzene

• ChemBase ID: 94495
• Molecular Formular: C7H3ClFNO
• Molecular Mass: 171.5562232
• Monoisotopic Mass: 170.98871962
• SMILES: N(=C=O)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=C=Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H3ClFNO/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
• InChIKey: XVIPJBUXMFLHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-fluoro-4-isocyanatobenzene
• IUPAC Traditional name: 2-chloro-1-fluoro-4-isocyanatobenzene
• Synonyms: 3-Chloro-4-fluorophenyl isocyanate 97%; 3-Chloro-4-fluorophenyl isocyanate; 3-氯-4-氟苯异氰酸酯; 3-氯-4-氟苯基异氰酸酯

Database IDs

• CAS Number: 50529-33-4
• MDL Number: MFCD00037037
• Beilstein Number: 973324
• PubChem SID: 24871501; 162081149
• PubChem CID: 2734632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.629548
• LogD (pH = 7.4): 2.629548
• Log P: 2.629548
• Molar Refractivity: 40.1512 cm^3
• Polarizability: 14.356418 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44 °C/17 mmHg(lit.); 44°C/17mm; 60-62°C/2mm
• Flash Point: 190.4 °F; 87°C; 87°C(188°F); 88 °C
• Density: 1.377; 1.377 g/mL at 25 °C(lit.)
• Refractive Index: 1.541; 1.5410; n20/D 1.541(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2206; UN2206
• 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: 23-26-36/37-45; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H330-H315-H319-H335-H334-H227; H302-H312-H315-H319-H332-H335
• 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 2206 6.1/PG 2

Product Information

• Purity: 98%
• Linear Formula: ClC6H3(F)NCO

DETAILS

Sigma Aldrich - 478385

Packaging
5 g in glass bottle