Basic information
- CAS
7217-59-6- Standard SMILES
COc1ccccc1S- InChIKey
DSCJETUEDFKYGN-UHFFFAOYSA-N- Molecular formula
- C7H8OS
- Average molar mass
- 140.2 g/mol
- Monoisotopic mass
- 140.02958588
Overview
2-Methoxybenzenethiol is a thiol.
Names & identifiers
- Preferred name
- Thioguaiacol
- IUPAC
- 2-methoxybenzenethiol
- English name
- 2-Methoxybenzenethiol
- Molecular formula
- C7H8OS
- Molecular weight
- 140.2
Names & synonyms
2-Methoxybenzenethiol2-Methoxythiophenol7217-59-6ThioguaiacolBenzenethiol, 2-methoxy-o-Methoxybenzenethiol2-methoxybenzene-1-thiol2-MercaptoanisoleBENZENETHIOL, o-METHOXY-EINECS 230-605-7BRN 204217890HAL41673
Show more names
ortho-thioguaiacolO-METHOXYTHIOPHENOL2-Methoxythiophenole2-methoxy-benzenethioo-methoxy-benzenethio
DTXSID0064595FEMA NO. 4159DSCJETUEDFKYGN-UHFFFAOYSA-4-06-00-05633 (Beilstein Handbook Reference)RefChem:897808DTXCID50472492-MERCAPTOANISOLE [FHFI]230-605-7
Database identifiers
- CAS
7217-59-6- PubChem CID
- 23642
- DTXSID
DTXSID0064595- ChEMBL
CHEMBL333973- ChEBI
CHEBI:173586- UNII
- 90HAL41673
- EC Number
- 230-605-7
- Nikkaji
- J149.909B
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 10.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 85
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.137-1.149
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point
99.00 °C. @ 8.00 mm Hg
225-228 °C
Refractive Index1.589-1.595
Physical DescriptionColourless to yellowish liquid; Pungent, onion aroma
Physicochemical properties
- Melting point
- 306.7 · 306.7-313.7 °C (decomp)
- Boiling point
- 99 °C/8 · 99 °C/8 mmHg (lit.)
- Density
- 1.152 g/mL · 1.152 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.591(lit.)
- FEMA
- 4159 · 4159 | 2-MERCAPTOANISOLE
- FLAVIS Number
- 12.139 · 12.139 | 2-Mercaptoanisole
- Flash point
- 204 °F · 204 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- 2 O: · H2O: insoluble
- pka
- 6.62 · 6.62±0.43(Predicted)
- form
- Liquid
- Specific Gravity
- 1.152 · 1.152
- color
- Clear yellow
- Odor
- 1 % · at 1.00 % in propylene glycol. meaty smoked sausage powdery sweet spicy phenolic sulfurous
- Odor Type
- meaty
- biological source
- synthetic
- Water Solubility
- 2 O: · H2O: insolublealcohol: soluble
- Sensitive
- Stench
- JECFA Number
- 1666 · 1666
- BRN
- 2042178 · 2042178
- Stability
- Moisture Sensitive
- Major Application
- flavors and fragrances
- InChI
- 1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3
- InChIKey
- DSCJETUEDFKYGN-UHFFFAOYSA-N
- SMILES
- COc1ccccc1S
- LogP
- 204 °F · 204.00 °F. TCC
- CAS DataBase Reference
- 7217 · 7217-59-6(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · 2-MERCAPTOANISOLE
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 90 HAL41673 · 90HAL41673
- EPA Substance Registry System
- 2 · Benzenethiol, 2-methoxy- (7217-59-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36/37-37/39
- RIDADR
- 3334 · 3334
- WGK Germany
- 3 · 3
- RTECS
- 1790000 · DC1790000
- F
- 10 · 10-13-23
- Hazard Note
- Harmful/Stench
- TSCA
- TSCA listed
- HazardClass
- IRRITANT, STENCH
- HS Code
- 29309090 · 29309090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 292 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzenethiol, 2-methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenethiol, 2-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- F
- 10-13-23
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DC1790000
- ridadr
- 3334
- hs_code
- 29309090
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Harmful/Stench
- safety_code
- 26-36/37-37/39
- hazard_class
- IRRITANT, STENCH
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenethiol, 2-methoxy-: ACTIVE
Applications
OccurrenceReported found in coffee.
Uses2-Methoxythiophenol is used in the synthesis of berberine-thiophenyl hybrids as multifunctional agents. Inhibition of acetylcholinesterase, butyrylcholinesterase and AB aggregation antioxidant activity.
Uses2-Methoxythiophenol was used in the synthesis of:(4S)-N-[(2S)-2-methy-3-(2-methoxyphenylthio)propanoyl]-4-phenyloxazolidin-2-one2-(4-fluorophenyl)-6-(2-methoxyphenylsulfanyl)imidazo[1,2-a]pyridine2-(2-methoxyphenylsulfanyl)benzoic acid
General Description2-Methoxythiophenol is a sulfur-containing compound that can be used as a flavoring agent.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
荟达医药科技(上海)有限公司15173502222 · [email protected]
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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
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杭州品高化工有限公司0571-87658025 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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科瑞迪化学400-821-5857 021-64326257 · [email protected]
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阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
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四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
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赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
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上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
湖北鑫源顺医药化工有限公司13971561712, 13995564702, 027-50664929 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
北京奥秘佳得医药科技有限公司+86-13522808617 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
Hangzhou Proserre Chemical Co.,Ltd.+86-571-86088112 · [email protected]
Additional notes
DefinitionChEBI: 2-Methoxybenzenethiol is a thiol.
Related reactions
88 records
Compound notes
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