2-Thiophenemethanol (HCID 69467)

Overview

2-thiophenemethanol is a metabolite found in or produced by Saccharomyces cerevisiae.

Names & identifiers

Preferred name: 2-Thiophenemethanol
IUPAC: thiophen-2-ylmethanol
English name: 2-Thiophenemethanol
Molecular formula: C5H6OS
Molecular weight: 114.17

Names & synonyms

2-Thiophenemethanol636-72-6thiophen-2-ylmethanol2-ThienylmethanolThiophene-2-methanol2-(Hydroxymethyl)thiopheneThenyl alcohol(thiophen-2-yl)methanol2-Thiophenecarbinol2-THIENYLCARBINOLEINECS 211-264-3Thiophene, 2-(hydroxymethyl)-

Show more names

2-THIOPHENETHANOL2-THENYL ALCOHOL2-THIENYLETHANOLthiophenecarbinol2-THIENYL CARBINOL

UNII-279633QQ3DNSC 89695NSC-89695279633QQ3D2-THIENYLMETHYL ALCOHOLFEMA NO. 4642DTXSID502129792Thenyl alcohol

Database identifiers

CAS: 636-72-6
PubChem CID: 69467
DTXSID: DTXSID50212979
UNII: 279633QQ3D
EC Number: 211-264-3
Nikkaji: J82E

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 48.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 56

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Thiophenes

LogP0.87

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.205-1.215 (20 °C)

Solubility · 2 items

Soluble in water

Soluble (in ethanol)

Boiling Point · 2 items

206.00 to 207.00 °C. @ 760.00 mm Hg

206-207 °C

Physicochemical properties

Melting point: 0 °C · 0°C
Boiling point: 207 °C · 207 °C (lit.)
Density: 1.205 g/mL · 1.205 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.564(lit.)
FEMA: 4642 · 4642 | 2-THIENYLMETHANOL
Flash point: 214 °F · 214 °F
storage temp.: 2 · 2-8°C
pka: 13.89 · 13.89±0.10(Predicted)
form: Liquid
color: Clear colorless to light yellow
Odor: 0.1 % · at 0.10 % in propylene glycol. savory roasted coffee
Odor Type: savory
Water Solubility: 40 g/L · 40 g/L (20 ºC)
Sensitive: Air Sensitive
JECFA Number: 2111 · 2111
BRN: 383595 · 383595
InChI: 1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
InChIKey: ZPHGMBGIFODUMF-UHFFFAOYSA-N
SMILES: OCc1cccs1
LogP: 0.71 · 0.71
CAS DataBase Reference: 636 · 636-72-6(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): 2 · 2-THIENYLMETHANOL
FDA UNII: 279633 QQ3D · 279633QQ3D
NIST Chemistry Reference: 2 · 2-Thiophenemethanol(636-72-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 23 · 23-24/25-36-26
WGK Germany: 3 · 3
F: 13 · 13
HS Code: 29349990 · 29349990
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 91 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationTHIOPHENE-2-METHANOL: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Safety data

F: 13
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 23-24/25-36-26
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P271-P280

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 2 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Applications · 2 items

UsesNo commercially developed applications.

Uses2-Thiophenemethanol is a heterocyclic building block used in pharmaceutical and organic synthesis. It is a component of the synthesis of styrylheterocycle analogs of reservatrol which act as apoptosis-inducing agents. Also used in the preparation of diverse 2-aminothiophenes displaying biologically active antiproliferative activity.

Upstream & downstream products

Upstream raw materials

Downstream products

2-(Chloromethyl)thiophene 2-Thiophenecarboxaldehyde 2-Methylthiophene 5-Bromo-2,2'-bithiophene-5'-carboxaldehyde beta-(2-Thienyl)-DL-alanine 2-Thiophenemethanethiol D-2-Thienylalanine tioxazafen TRANS-2-PENTEN-1-OL 1,2-Ethanediamine, N1,N2-bis(2-thienylmethylene)-

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海伟聂化工科技有限公司13046668259 · [email protected]

江苏生康迈翔科技有限公司18217475093 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

Related reactions

86 records

New reaction record

HRID 48358As reactantuspto-grants-2004_03

HRID 52184As reactantuspto-grants-1997_04

HRID 52185As reactantuspto-grants-1997_04

HRID 55118As reactantuspto-grants-1997_04

HRID 73367As reactantuspto-grants-2014_09

HRID 103288As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 106759As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 128655As reactantuspto-grants-1995_11

Linked notes

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Basic information