3,5-dichloro-4-hydroxybenzonitrile

• ChemBase ID: 63417
• Molecular Formular: C7H3Cl2NO
• Molecular Mass: 188.01082
• Monoisotopic Mass: 186.95916908
• SMILES: c1(C#N)cc(Cl)c(O)c(Cl)c1
• Canonical SMILES: N#Cc1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
• InChIKey: YRSSHOVRSMQULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-hydroxybenzonitrile
• IUPAC Traditional name: 3,5-dichloro-4-hydroxybenzonitrile
• Synonyms: 3,5-Dichloro-4-hydroxy-benzonitrile; 4-Cyano-2,6-dichlorophenol; 3,5-Dichloro-4-hydroxybenzonitrile 97+%; 3,5-Dichloro-4-hydroxybenzonitrile; Chloroxynil; 3,5-二氯-4-羟基苯腈; 羟敌草腈

Database IDs

• CAS Number: 1891-95-8
• EC Number: 217-572-4
• MDL Number: MFCD00002177
• Beilstein Number: 1949990
• PubChem SID: 24860158; 162029156
• PubChem CID: 74685

CALCULATED PROPERTIES

• Acid pKa: 4.862056
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0219994
• LogD (pH = 7.4): 0.7955657
• Log P: 2.733866
• Molar Refractivity: 43.3701 cm^3
• Polarizability: 16.64215 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142 °C; 143-144°C; 143-146°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 23/24/25-36/37/38
• Safety Statements: 13-45; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 97+%
• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C7H3Cl2NO

DETAILS

Sigma Aldrich - 33363

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH