Isocyanic acid 3,4-dichlorophenyl ester - Materials / Alfa Chemistry

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Isocyanic acid 3,4-dichlorophenyl ester

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Catalog Number

ACMA00016994

Product Name

Isocyanic acid 3,4-dichlorophenyl ester

Category

Polymers

Description

Isocyanic acid, 3,4-dichlorophenyl ester is a white to yellow solid. Used as a chemical intermediate and in organic synthesis. (EPA, 1998)

IUPAC Name

1,2-dichloro-4-isocyanatobenzene

Molecular Weight

188.01g/mol

Molecular Formula

C7H3Cl2NO

Canonical SMILES

C1=CC(=C(C=C1N=C=O)Cl)Cl

InChI

InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H

InChI Key

MFUVCHZWGSJKEQ-UHFFFAOYSA-N

Boiling Point

244 °F at 18 mm Hg (EPA, 1998)

Melting Point

113 °F (EPA, 1998);43.0 °C;43 °C

Color/Form

White to yellow crystals

Complexity

179

Covalently-Bonded Unit Count

EC Number

203-026-2

Exact Mass

186.959169g/mol

Formal Charge

Heavy Atom Count

Log P

log Kow = 3.88 (est)

Monoisotopic Mass

186.959169g/mol

NSC Number

76605

Other Experimental

BP: 113 at 9.75 mm Hg;VP: 5.6X10-1 mm Hg at 43 °C;Liquid Molar Volume = 0.1339 cu m/kmol;Henry's Law constant = 1.28X10-4 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 4.39X10-13 cu cm/molec-sec at 25 °C (est)

Rotatable Bond Count

UNII

OZW0B7F1DU

UN Number

2250;2250

Vapor Pressure

8.0X10-2 mm Hg at 25 °C (extrapolated)

Viscosity

2X10-3 Pa.s at melting point

XLogP3

4.2

MSDS