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51793-93-2

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Basic Information
CAS No.: 51793-93-2
Name: 7-CHLORO-2-MERCAPTOBENZOXAZOLE 97
Article Data: 5
Molecular Structure:
Molecular Structure of 51793-93-2 (7-CHLORO-2-MERCAPTOBENZOXAZOLE 97)
Formula: C7H4ClNOS
Molecular Weight: 185.634
Synonyms: 2-Benzoxazolethiol,7-chloro- (6CI);7-Chloro-2-mercaptobenzoxazole;NSC 77358;
Density: 1.57 g/cm3
Melting Point: 252-256 °C(lit.)
Boiling Point: 286.7 °C at 760 mmHg
Flash Point: 127.2 °C
Appearance: light brown powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 64.83000
LogP: 2.76990
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Synthetic route
38191-33-2

2-amino-6-chlorophenol

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potassium ethyl xanthogenate

51793-93-2

7-chlorobenzo[d]oxazole-2-thiol

Conditions
ConditionsYield
In ethanol Heating;
75-15-0

carbon disulfide

38191-33-2

2-amino-6-chlorophenol

51793-93-2

7-chlorobenzo[d]oxazole-2-thiol

Conditions
ConditionsYield
With potassium hydroxide In ethanol Heating;
603-86-1

2-chloro-6-nitrophenol

51793-93-2

7-chlorobenzo[d]oxazole-2-thiol

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: H2 / Pt-C / ethyl acetate
2: KOH / ethanol / Heating
View Scheme
63177-38-8

3-chloro-1-(pyrrolidin-1-yl)propan-1-one

51793-93-2

7-chlorobenzo[d]oxazole-2-thiol

3-((7-chlorobenzo[d]oxazol-2-yl)thio)-1-(pyrrolidin-1-yl)propan-1-one

Conditions
ConditionsYield
With caesium carbonate In acetonitrile at 100℃; for 1h; Microwave irradiation;42%
51793-93-2

7-chlorobenzo[d]oxazole-2-thiol

86691-34-1

2,7-Dichloro-benzooxazole

Conditions
ConditionsYield
With phosphorus pentachloride In benzene for 2h; Heating;
With phosphorus pentachloride; trichlorophosphate at 100℃;
109-01-3

1-methyl-piperazine

51793-93-2

7-chlorobenzo[d]oxazole-2-thiol

ClC7H3NOC4H8N2CH3

Conditions
ConditionsYield
In toluene Heating;
51793-93-2

7-chlorobenzo[d]oxazole-2-thiol

(S)-2-(7-Chloro-benzooxazol-2-ylamino)-3-cyclohexyl-propionic acid methyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: POCl3; PCl5 / 100 °C
2: DIEA / dimethylformamide / 0 - 20 °C
View Scheme
51793-93-2

7-chlorobenzo[d]oxazole-2-thiol

884313-94-4

(S)-2-(7-Chloro-benzooxazol-2-ylamino)-3-cyclohexyl-propionic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: POCl3; PCl5 / 100 °C
2: DIEA / dimethylformamide / 0 - 20 °C
3: aq. LiOH / dioxane
View Scheme
51793-93-2

7-chlorobenzo[d]oxazole-2-thiol

2-(7-chloro-benzooxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoro-phenylamino)-ethyl]-propionamide

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: POCl3; PCl5 / 100 °C
2: DIEA / dimethylformamide / 0 - 20 °C
3: aq. LiOH / dioxane
4: DIEA; HATU / CH2Cl2
View Scheme
51793-93-2

7-chlorobenzo[d]oxazole-2-thiol

(S)-2-(7-Chloro-benzooxazol-2-ylamino)-3-cyclohexyl-N-[(S)-2-(4-methoxy-phenylamino)-1-methyl-ethyl]-propionamide

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: POCl3; PCl5 / 100 °C
2: DIEA / dimethylformamide / 0 - 20 °C
3: aq. LiOH / dioxane
4: HATU; DIEA / CH2Cl2
View Scheme
Raw Materials
603-86-1
75-15-0
140-89-6
38191-33-2
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Specification

The 2(3H)-Benzoxazolethione,7-chloro-, with the IUPAC name 7-chloro-1,3-benzoxazole-2(3H)-thione, is light brown powder. With the molecular formula of C7H4ClNOS, its product categories are Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Oxazoles. The CAS registry number of this chemical is 51793-93-2. Additionally, it should be sealed in the cool and dry place.

Other characteristics of the 2(3H)-Benzoxazolethione,7-chloro- can be summarised as followings: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.59; (4)ACD/LogD (pH 7.4): 2.59; (5)ACD/BCF (pH 5.5): 54.41; (6)ACD/BCF (pH 7.4): 54.35; (7)ACD/KOC (pH 5.5): 608.17; (8)ACD/KOC (pH 7.4): 607.53; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 44.56 Å2; (13)Index of Refraction: 1.723; (14)Molar Refractivity: 46.66 cm3; (15)Molar Volume: 117.7 cm3; (16)Polarizability: 18.49×10-24cm3; (17)Surface Tension: 73.5 dyne/cm; (18)Density: 1.57 g/cm3; (19)Flash Point: 127.2 °C; (20)Enthalpy of Vaporization: 52.58 kJ/mol; (21)Boiling Point: 286.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0026 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: Clc2cccc1c2OC(=S)N1
2.InChI: InChI=1/C7H4ClNOS/c8-4-2-1-3-5-6(4)10-7(11)9-5/h1-3H,(H,9,11)
3.InChIKey: XXRDNTGJMQMSLW-UHFFFAOYAR