5-chloro-1H-indole-3-carbaldehyde

• ChemBase ID: 35951
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: c1(ccc2[nH]cc(c2c1)C=O)Cl
• Canonical SMILES: O=Cc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C9H6ClNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H
• InChIKey: YXEXOIGXNYITQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-1H-indole-3-carbaldehyde
• Synonyms: 5-Chloroindole-3-carboxaldehyde; 5-Chloro-1H-indole-3-carbaldehyde; 5-Chloroindole-3-carboxaldehyde; 5-Chloro-3-formylindole; 5-氯吲哚-3-甲醛

Database IDs

• CAS Number: 827-01-0
• EC Number: 000-000-0
• MDL Number: MFCD00175291
• Beilstein Number: 123794
• PubChem SID: 160999258; 24877937
• PubChem CID: 2795374

CALCULATED PROPERTIES

• Acid pKa: 13.427614
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3885548
• LogD (pH = 7.4): 2.3885543
• Log P: 2.3885548
• Molar Refractivity: 48.5333 cm^3
• Polarizability: 19.292683 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212°C; 211-214°C; 213-216 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H6ClNO

DETAILS

Sigma Aldrich - 533076

Packaging
5 g in glass bottle