4-chloro-2-isocyanato-1-methoxybenzene

• ChemBase ID: 73911
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: Clc1cc(c(cc1)OC)N=C=O
• Canonical SMILES: COc1ccc(cc1N=C=O)Cl
• InChI: InChI=1S/C8H6ClNO2/c1-12-8-3-2-6(9)4-7(8)10-5-11/h2-4H,1H3
• InChIKey: CDRZZFCLBUGMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-isocyanato-1-methoxybenzene
• IUPAC Traditional name: 4-chloro-2-isocyanato-1-methoxybenzene
• Synonyms: 5-Chloro-2-methoxyphenyl isocyanate; 5-Chloro-2-methoxyphenyl isocyanate; 5-氯-2-甲氧基苯基异氰酸酯

Database IDs

• CAS Number: 55440-54-5
• MDL Number: MFCD00013860
• Beilstein Number: 2719682
• PubChem SID: 24871478; 162038830
• PubChem CID: 144009

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3291748
• LogD (pH = 7.4): 2.3291748
• Log P: 2.3291748
• Molar Refractivity: 46.398 cm^3
• Polarizability: 17.086403 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61 °C(lit.); 58-62°C; 60-62°C

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Corrosive/Lachrymatory/Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 22-26-36/37-45; 26-36
• 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

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(OCH3)NCO

DETAILS

Sigma Aldrich - 478237

Packaging
5 g in glass bottle