1-chloro-4-isocyanato-2-(trifluoromethyl)benzene

• ChemBase ID: 110074
• Molecular Formular: C8H3ClF3NO
• Molecular Mass: 221.5637296
• Monoisotopic Mass: 220.98552606
• SMILES: FC(F)(F)c1cc(ccc1Cl)N=C=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
• InChIKey: NBJZEUQTGLSUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene
• Synonyms: 4-Chloro-3-(trifluoromethyl)phenyl isocyanate; 4-Chloro-3-(trifluoromethyl)phenyl isocyanate; 4-CHLORO-3-TRIFLUOROMETHYLPHENYL ISOCYANATE; 异氰酸 4-氯-3-(三氟甲基)苯酯; 4-氯-3-三氟甲基苯基异氰酸酯

Database IDs

• CAS Number: 327-78-6
• EC Number: 000-000-0
• MDL Number: MFCD00013874
• Beilstein Number: 522032
• PubChem SID: 162095396; 24863347
• PubChem CID: 2733265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3646946
• LogD (pH = 7.4): 3.3646946
• Log P: 3.3646946
• Molar Refractivity: 45.9085 cm^3
• Polarizability: 15.984405 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36°C; 40-42 °C(lit.)
• Boiling Point: 86-90 °C/14 mmHg(lit.); 86-90°C/14mm
• Flash Point: 210.2 °F; 99 °C; 99°C(210°F)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37-36/37/38; 20/22-36/37/38-42
• Safety Statements: 22-26-36/37-45; 7-26-27-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(CF3)NCO

DETAILS

MP Biomedicals - 05213652

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 374881

Packaging
5 g in glass bottle