2-chloro-4-isocyanato-1-methoxybenzene

• ChemBase ID: 35933
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: C(=Nc1cc(c(cc1)OC)Cl)=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C8H6ClNO2/c1-12-8-3-2-6(10-5-11)4-7(8)9/h2-4H,1H3
• InChIKey: XYRDQHNCDBDNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-isocyanato-1-methoxybenzene
• IUPAC Traditional name: 2-chloro-4-isocyanato-1-methoxybenzene
• Synonyms: 3-Chloro-4-methoxyphenyl isocyanate; 2-Chloro-4-isocyanato-1-methoxybenzene; 异氰酸-3-氯-4-甲氧苯酯

Database IDs

• CAS Number: 28395-76-8
• EC Number: 249-005-1
• MDL Number: MFCD02093651
• PubChem SID: 24873609; 160999240
• PubChem CID: 119947

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: 17.108965 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-33 °C(lit.); 30-33°C

Safety Information

• Storage Warning: LACHRYMATOR, TOXIC
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2206 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 512095

Packaging
5 g in glass bottle