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3-Thiophenemethanol

3-Thiophenemethanol structure

CAS No:
71637-34-8
Formula:
C5H6OS
Chemical Name:
3-Thiophenemethanol
Synonyms:
3-Thiophenemethanol;3-(Hydroxymethyl)thiophene;3-Thienylcarbinol;3-Thienylmethanol;Thiophene-3-ylmethanol;Thiophen-3-ylmethanol;1-(Thiophen-3-yl)methanol
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

Colorless liquid

3-Thiophenemethanol is a heteroarene.

3-Thiophenemethanol Basic Attributes

Molecular Weight：

114.17

Exact Mass：

114.17

BRN：

106460

EC Number：

275-741-8

DSSTox ID：

DTXSID90221883

HScode：

2934999090

Characteristics

PSA：

48.5

XLogP3：

0.7

Density：

1.211 g/mL at 25 °C(lit.)

Boiling Point：

106-115 °C @ Press: 20 Torr

Flash Point：

213 °F

Refractive Index：

n20/D 1.564(lit.)

Water Solubility：

Slightly soluble in water.

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-37/39

Marks：

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

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 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Thiophenemethanol Use and Manufacturing

Typical procedures: 6-bromonicotinaldehyde (930 mg, 5.0 mmol), NaOAc (820 mg, 10.0 mmol), MeOH (30 mL), and PdClTo a solution of thiophene-3-carbaldehyde (10 g, 89.3 mmol) in THF (200 mL) at 0 °C was added NaBHA solution of 3-thiophenecarboxaldehyde 11 (10 g, 89.3 mmol) in 20 mL of benzene and 20 mL of absolute ethyl alcohol was cooled to 0°C and then sodium borohydride (4.39 g, 116 mmol) was added in three portions to the solution over an hour. After the addition, the reaction mixture was warmed up to room temperature and stirred for anther 3 hours and quenched with 3 mL of water. The solvent was evaporated and the residue was taken by 300 mL of dichloromethane and washed with 2x100 mL of water. The organic layer was dried over NA2S04 and concentrated via rotary evaporation. The crude product was purified via a flash chromatography on silica gel with an eluent of dichloromethane/hexanes (1/1) to give 7.1 of pure product (70percent).APOS;H NMR (CDCL3) 8 7.28-7. 32 (m, 1H), 7.20-7. 22 (brm, 1H), 7.08 (dd, 4.4 Hz, 1.2 Hz, 1H), 4.68 (s, 2H), 1.74 (brm, 1H). Anal. CSH60S requires C, 52.60 ; H, 5.30. Found C, 53.89 ; H, 5.61.General procedure: Knölker iron complex 2a (3 mol percent, 12.6 mg), paraformaldehyde (300 mg, 10 mmol), and Na2CO3 (106 mg, 1 mmol, 1.0 equiv) and a stirring bar were charged in a pressure tube and flushed withargon. DMSO (1.0 mL), degassed water (1.0 mL), and benzaldehyde (1 mmol)were added under an argon atmosphere to the pressure tube with a syringe.The pressure tube was placed in oil and heated at 120 C for 24 h, then cooledto room temperature. The reaction mixture was neutralized with HCl (1M) andstirred for 30 min. After extraction with EtOAc for 3 times, the combinedorganic layers were dried over MgSO4. The crude product was purified bycolumn chromatography (Heptane/EtOAc: 70:30). The reaction was cooled toroom temperature and hexadecane (100 lL) was added as a GC internalstandard.

Computed Properties

Molecular Weight:114.17
XLogP3:0.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:114.01393598
Monoisotopic Mass:114.01393598
Topological Polar Surface Area:48.5
Heavy Atom Count:7
Complexity:56
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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