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4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID

4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID structure

CAS No:
19156-54-8
Formula:
C9H10O2S
Chemical Name:
4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID
Synonyms:
4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid(SALTDATA: FREE);4,5,6,7-Tetrahydro-ben[B]thiophene-3-carboxylic acid;2-broMo-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid;4,5,6,7-Tetrahydrobenzothiophene-3-carboxylic acid
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID Basic Attributes

Molecular Weight：

182.24

Exact Mass：

182.04000

DSSTox ID：

DTXSID80354275

HScode：

2934999090

Characteristics

PSA：

65.5

XLogP3：

2.4

Density：

1.317g/cm3

Melting Point：

179-184°C

Boiling Point：

350.5°C at 760 mmHg

Flash Point：

165.8ºC

Refractive Index：

1.616

Safety Information

Hazard category：

IRRITANT

wgk germany：

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID Use and Manufacturing

General procedure: KOH (1.7 g, 30 mmol) was added to an emulsion of ester 3a-d (30 mmol) in H2O (20 ml). The mixture was heated with vigorous stirring until a clear solution was obtained (1 h) and then for further 30 min. The solution was cooled, washed with PhMe; the aqueous layer was separated and acidified with HCl to pH 4. The precipitate was filtered off and recrystallized from EtOH–DMF.

Computed Properties

Molecular Weight:182.24
XLogP3:2.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:182.04015073
Monoisotopic Mass:182.04015073
Topological Polar Surface Area:65.5
Heavy Atom Count:12
Complexity:193
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Learn More Other Chemicals

4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID

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