1-chloro-N-phenylmethanecarbonimidoyl chloride

• ChemBase ID: 138428
• Molecular Formular: C7H5Cl2N
• Molecular Mass: 174.0273
• Monoisotopic Mass: 172.97990453
• SMILES: c1ccc(cc1)N=C(Cl)Cl
• Canonical SMILES: ClC(=Nc1ccccc1)Cl
• InChI: InChI=1S/C7H5Cl2N/c8-7(9)10-6-4-2-1-3-5-6/h1-5H
• InChIKey: TTWWZVGVBRPHLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-N-phenylmethanecarbonimidoyl chloride
• IUPAC Traditional name: phenylisocyanide dichloride
• Synonyms: N-(Dichloromethylene)aniline; Phenyl isocyanide dichloride; N-二氯亚甲苯胺; 二氯代苯胩

Database IDs

• CAS Number: 622-44-6
• EC Number: 210-735-0
• MDL Number: MFCD00000833
• PubChem SID: 162232684; 24848574
• PubChem CID: 12145

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4784691
• LogD (pH = 7.4): 3.4784691
• Log P: 3.4784691
• Molar Refractivity: 45.9608 cm^3
• Polarizability: 16.600431 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-106 °C/30 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.265 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.571(lit.)

Safety Information

• RTECS: NJ6700000
• European Hazard Symbols: Toxic (T)
• UN Number: 1672
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 22-23-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H331-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1672 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: C6H5N=CCl2

DETAILS

Sigma Aldrich - 143081

Packaging
25, 100 g in glass bottle