5-chlorothiophene-2-carbaldehyde

• ChemBase ID: 76063
• Molecular Formular: C5H3ClOS
• Molecular Mass: 146.59472
• Monoisotopic Mass: 145.9593134
• SMILES: s1c(ccc1C=O)Cl
• Canonical SMILES: Clc1ccc(s1)C=O
• InChI: InChI=1S/C5H3ClOS/c6-5-2-1-4(3-7)8-5/h1-3H
• InChIKey: VWYFITBWBRVBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorothiophene-2-carbaldehyde
• IUPAC Traditional name: 5-chlorothiophene-2-carbaldehyde
• Synonyms: 5-Chloro-2-formylthiophene; 5-Chlorothiophene-2-carboxaldehyde; 5-chloro-2-thiophenecarbaldehyde; 5-Chloro-2-thiophenecarboxaldehyde; 5-Chlorothiophene-2-carboxaldehyde; 5-chlorothiophene-2-carbaldehyde; 5-氯噻吩-2-甲醛

Database IDs

• CAS Number: 7283-96-7
• EC Number: 230-708-7
• MDL Number: MFCD00047090
• PubChem SID: 162040981; 24868054
• PubChem CID: 81700

CALCULATED PROPERTIES

• Polarizability: 12.909612 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3686702
• LogD (pH = 7.4): 2.3686702
• Log P: 2.3686702
• Molar Refractivity: 33.4966 cm^3

PROPERTIES

Physical Property

• Boiling Point: 88-90°C/9mm; 99 °C/21 mmHg(lit.); 99°C/21mm
• Flash Point: 208.4 °F; 97°C(208°F); 98 °C
• Density: 1.376; 1.376 g/mL at 25 °C(lit.)
• Refractive Index: 1.6040; n20/D 1.604(lit.)
• Hydrophobicity(logP): 2.099

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 36/37/38
• Safety Statements: 26-37; 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C5H3ClOS

DETAILS

Sigma Aldrich - 443239

Packaging
1, 5 g in glass bottle