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Cas Database

Name	2-Mercaptobenzaldehyde	EINECS	N/A
CAS No.	29199-11-9	Density	1 +-.0.06 g/cm3(Predicted)
PSA	55.87000	LogP	1.78780
Solubility	N/A	Melting Point	N/A
Formula	C7H6 O S	Boiling Point	248.5±23.0 °C(Predicted)
Molecular Weight	138.19	Flash Point	N/A
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Benzaldehyde,o-mercapto- (7CI,8CI);2-Formylthiophenol;2-Mercaptobenzaldehyde;2-Sulfanylbenzaldehyde;2-Thiosalicylaldehyde;Thiosalicylaldehyde;	Article Data	40

2-Mercaptobenzaldehyde Synthetic route

: 55164-16-4
2,2'-dithiodibenzaldehyde

: 29199-11-9
2-formylthiophenol

Conditions

Conditions	Yield
With tris-(2-carboxyethyl)-phosphine hydrochloride In dimethyl sulfoxide	100%
With triphenylphosphine In methanol; water; N,N-dimethyl-formamide 1.) room temp., 30 min; 2.) ice-water bath, 30 min;	80%
With water; triphenylphosphine In methanol; N,N-dimethyl-formamide at 20℃; for 0.5h;	80%

: 4521-31-7
o-hydroxymethyl thiophenol

: 29199-11-9
2-formylthiophenol

Conditions

Conditions	Yield
With dihydrogen peroxide In neat (no solvent) at 80℃; for 4h; Green chemistry;	100%
Multi-step reaction with 2 steps 1: 54 percent / pyridinium chlorochromate / CH2Cl2 / 4 h / 20 °C 2: 80 percent / triphenylphosphine; water / methanol; dimethylformamide / 0.5 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: 54 percent / PCC / CH2Cl2 / 4 h / Ambient temperature 2: 80 percent / Ph3P / dimethylformamide; H2O; methanol / 1.) room temp., 30 min; 2.) ice-water bath, 30 min View Scheme

: 34824-58-3
2-(2-bromophenyl)-1,3-dioxolan

: 29199-11-9
2-formylthiophenol

Conditions

Conditions	Yield
Stage #1: 2-(2-bromophenyl)-1,3-dioxolan With magnesium In tetrahydrofuran at 0℃; for 1h; Reflux; Stage #2: With sulfur In tetrahydrofuran at 20℃; Stage #3: With hydrogenchloride; water In tetrahydrofuran; water for 2h; Reflux;	91%

: 108-98-5
thiophenol

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: 29199-11-9
2-formylthiophenol

Conditions

Conditions	Yield
Stage #1: thiophenol With n-butyllithium; N,N,N,N,-tetramethylethylenediamine Stage #2: N,N-dimethyl-formamide	83%
Stage #1: thiophenol With n-butyllithium; N,N,N,N,-tetramethylethylenediamine In hexane Stage #2: N,N-dimethyl-formamide In hexane	66%
Stage #1: thiophenol With n-butyllithium; N,N,N,N,-tetramethylethylenediamine In hexane at 0 - 20℃; for 16h; Inert atmosphere; Stage #2: N,N-dimethyl-formamide In hexane at 0 - 20℃; for 20h; Inert atmosphere;	48%

: 119011-44-8
o-Thioacetoxybenzaldehyde

: 29199-11-9
2-formylthiophenol

Conditions

Conditions	Yield
With titanium tetrachloride; zinc In dichloromethane at 25℃; for 0.166667h;	82%

: 85733-65-9
o-rhodano-benzaldehyde

: 29199-11-9
2-formylthiophenol

Conditions

Conditions	Yield
With sodium hydroxide for 0.0833333h;	70%
With sodium sulfide; water das Natriumsalz entsteht;

: 1060749-49-6
2-hydroxy-5-phenylcyclohex-1-enecarbaldehyde

: mer-hydrido(2-mercaptobenzoyl)tris(trimethylphosphine)cobalt(III)

A: 210900-83-7
mer-hydrido(1-carbonyl-2-oxo-5-phenylyclohexenediyl)tris(trimethylphosphine)cobalt(III)

B: 29199-11-9
2-formylthiophenol

Conditions

Conditions	Yield
In diethyl ether at -80 - 20℃; for 14h; Mechanism; Inert atmosphere; Schlenk technique;	A 69% B n/a

: 623-51-8
ethyl 2-sulfanylacetate

: 6630-33-7
ortho-bromobenzaldehyde

A: 17890-55-0
ethyl benzo[b]thiophene-2-carboxylate

B: 29199-11-9
2-formylthiophenol

Conditions

Conditions	Yield
With potassium tert-butylate In ammonia for 180h; Irradiation;	A 55% B 10%
With potassium tert-butylate 1.) NH3, irradiation, 180 min,; Yield given. Multistep reaction. Yields of byproduct given;

: 55164-16-4
2,2'-dithiodibenzaldehyde

: 78-94-4
methyl vinyl ketone

A: 29199-11-9
2-formylthiophenol

B: 3-acetyl-4-hydroxythiochroman

C: 3-acetyl-2H-1-benzothiopyran

Conditions

Conditions	Yield
With triphenylphosphine In chloroform at 20℃; for 96h;	A 9% B 52% C 33.5%

: 24852-71-9
2-[(phenylmethyl)thio]benzaldehyde

: 29199-11-9
2-formylthiophenol

Conditions

Conditions	Yield
Stage #1: 2-[(phenylmethyl)thio]benzaldehyde With aluminum (III) chloride In benzene at 20℃; for 48.5h; Inert atmosphere; Stage #2: With water In benzene Cooling with ice;	24%

2-Mercaptobenzaldehyde Specification

2-Mercaptobenzaldehyde, with the CAS NO.29199-11-9, also called 2-Formylthiophenol; 2-Mercaptobenzaldehyde; 2-MERCPATOBENZLADEHYDE; Benzaldehyde, 2-Mercapto-.

Physical properties about 2-Mercaptobenzaldehyde are: (1)ACD/LogP: 1.602; (2)ACD/LogD (pH 5.5): 1.46; (3)ACD/LogD (pH 7.4): 0.10; (4)ACD/BCF (pH 5.5): 6.96 ; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 126.86; (7)ACD/KOC (pH 7.4): 5.56; (8)#H bond acceptors:1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.644; (11)Molar Refractivity: 41.181 cm³; (12)Molar Volume: 113.71 cm³; (13)Polarizability: 16.325 10-24cm³; (14)Surface Tension: 48.9900016784668 dyne/cm; (15)Density: 1.215 g/cm³; (16)Flash Point: 104.098 °C; (17)Enthalpy of Vaporization: 48.571 kJ/mol; (18)Boiling Point: 248.515 °C at 760 mmHg; (19)Vapour Pressure: 0.0240000002086163 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)SMILES:O=Cc1ccccc1S;
(2)Std. InChI:InChI=1S/C7H6OS/c8-5-6-3-1-2-4-7(6)9/h1-5,9H;
(3)Std. InChIKey:KSDMMCFWQWBVBW-UHFFFAOYSA-N

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