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2-Chloro-1H-indole-3-carbaldehyde

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Name

2-Chloro-1H-indole-3-carbaldehyde

EINECS N/A
CAS No. 5059-30-3 Density 1.431 g/cm3
PSA 32.86000 LogP 2.63380
Solubility Slightly soluble in water. Melting Point ca 212℃
Formula C9H5ClNO Boiling Point 364.7 °C at 760 mmHg
Molecular Weight 179.606 Flash Point 174.3 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 5059-30-3 (2-CHLORO-1H-INDOLE-3-CARBALDEHYDE) Hazard Symbols IrritantXi
Synonyms

Indole-3-carboxaldehyde,2-chloro- (7CI,8CI);2-Chloro-1H-indole-3-carboxaldehyde;2-Chloro-3-formylindole;2-Chloroindole-3-carbaldehyde;2-Chloroindole-3-carboxaldehyde;NSC 234522;

Article Data 42

2-Chloro-1H-indole-3-carbaldehyde Specification

The IUPAC name of 2-Chloro-1H-indole-3-carbaldehyde is 2-Chloro-1H-indole-3-carbaldehyde. With the CAS registry number 5059-30-3, it is also named as 1H-Indole-3-carboxaldehyde,2-chloro-. The product's categories are aldehydes, pyrroles & indoles. Besides, its molecular formula is C9H5ClNO and its molecular weight is 178.59. 

The other characteristics of 2-Chloro-1H-indole-3-carbaldehyde can be summarized as: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)XLogP3-AA: 2.5; (4)H bond acceptors: 2; (5)H bond donors: 1; (6)Freely Rotating Bonds: 1; (7)Rotatable Bond Count: 1; (8)Tautomer Count: 3; (9)Exact Mass: 179.013792; (10)MonoIsotopic Mass: 179.013792; (11)Heavy Atom Count: 12; (12)Complexity: 185; (13)Polar Surface Area: 22 Å2; (14)Index of Refraction: 1.731; (15)Molar Refractivity: 50.17 cm3; (16)Molar Volume: 125.4 cm3; (17)Polarizability: 19.89×10-24cm3; (18)Surface Tension: 61.6 dyne/cm; (19)Density: 1.431 g/cm3; (20)Flash Point: 174.3 °C; (21)Enthalpy of Vaporization: 61.09 kJ/mol; (22)Boiling Point: 364.7 °C at 760 mmHg; (23)Vapour Pressure: 1.66E-05 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: 2-Chloro-1H-indole-3-carbaldehyde is irritating to eyes, respiratory system and skin. Please wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=Cc2c1ccccc1nc2Cl
(2)InChI:InChI=1/C9H6ClNO/c10-9-7(5-12)6-3-1-2-4-8(6)11-9/h1-5,11H
(3)InChIKey:XYSSNBNFOBVMAU-UHFFFAOYAS
(4)Std. InChI:InChI=1S/C9H6ClNO/c10-9-7(5-12)6-3-1-2-4-8(6)11-9/h1-5,11H
(5)Std. InChIKey:XYSSNBNFOBVMAU-UHFFFAOYSA-N

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