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Basic Information
CAS No.: 91358-96-2
Name: 4-Mercaptobenzaldehyde
Molecular Structure:
Molecular Structure of 91358-96-2 (4-Mercaptobenzaldehyde)
Formula: C7H6OS
Molecular Weight: 138.19
Synonyms: 4-Mercaptobenzaldehyde
Density: 1.215 g/cm3
Melting Point: 130 °C
Boiling Point: 257.061 °C at 760 mmHg
Flash Point: 109.267 °C
PSA: 55.87000
LogP: 1.78780
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Specification

The CAS registry number of 4-Mercaptobenzaldehyde is 91358-96-2. This chemical's molecular formula is C7H6OS and molecular weight is 138.18694. What's more, its systematic name is called 4-Sulfanylbenzaldehyde.

Physical properties about 4-Mercaptobenzaldehyde are: (1)ACD/LogP: 1.60; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 12; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 152; (8)ACD/KOC (pH 7.4): 3; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.87 Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 41.181 cm3; (15)Molar Volume: 113.71 cm3; (16)Surface Tension: 48.99 dyne/cm; (17)Density: 1.215 g/cm3; (18)Flash Point: 109.267 °C; (19)Enthalpy of Vaporization: 49.46 kJ/mol; (20)Boiling Point: 257.061 °C at 760 mmHg; (21)Vapour Pressure: 0.015 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc1ccc(S)cc1
(2) InChI: InChI=1/C7H6OS/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
(3) InChIKey: NRLPPGBADQVXSJ-UHFFFAOYAB