Basic information
- CAS
700-96-9- Standard SMILES
COc1ccc(S)cc1OC- InChIKey
MTKAJLNGIVXZIS-UHFFFAOYSA-N- Molecular formula
- C8H10O2S
- Average molar mass
- 170.23 g/mol
- Monoisotopic mass
- 170.04015056
Names & identifiers
- Preferred name
- 3,4-Dimethoxybenzene-1-thiol
- IUPAC
- 3,4-dimethoxybenzenethiol
- English name
- 3,4-Dimethoxythiophenol
- Molecular formula
- C8H10O2S
- Molecular weight
- 170.23
Names & synonyms
3,4-dimethoxybenzene-1-thiolRefChem:486303628-369-93,4-Dimethoxythiophenol700-96-93,4-Dimethoxybenzenethiol3,4-dimethoxy-thiophenolMFCD000528233,4-Dimethoxy thiophenolBenzenethiol, 3,4-dimethoxy-4-MercaptoveratroleNSC522168
Show more names
4-MERCAPTOVERATROL3,4-DIMETHOXYTHIOPHE3,4 Dimethoxy Thiophenole3,4-Dimethoxybenzenethiol>3,4-Dimethoxythiophenol ,98%
3,4-dimethoxy-benzenethiol3,4-dimethoxyphenylmercaptanSCHEMBL1138620SCHEMBL14025083,4-Dimethoxythiophenol, 97%MTKAJLNGIVXZIS-UHFFFAOYSA-DTXSID10220272SBB066510
Database identifiers
- CAS
700-96-9- PubChem CID
- 136539
- DTXSID
DTXSID10220272- EC Number
- 628-369-9
- Nikkaji
- J1.090.764K
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 19.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 119
Experimental & physicochemical properties
LogP3.32
Physicochemical properties
- Melting point
- 99 · 99-100 °C
- Boiling point
- 162 °C · 162 °C (25 mmHg)
- Density
- 1.175 g/mL · 1.175 g/mL at 25 °C
- refractive index
- 20 · n20/D 1.591
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 6.52 · 6.52±0.10(Predicted)
- Appearance
- Colorless to light yellow Solid-Liquid Mixture
- Sensitive
- Air Sensitive
- BRN
- 1945136 · 1945136
- InChI
- InChI=1S/C8H10O2S/c1-9-7-4-3-6(11)5-8(7)10-2/h3-5,11H,1-2H3
- InChIKey
- MTKAJLNGIVXZIS-UHFFFAOYSA-N
- SMILES
- C1(S)=CC=C(OC)C(OC)=C1
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3334
- hs_code
- 29309090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37/39-26-24/25
- hazard_class
- STENCH
- Storage Class
- 12 - Non Combustible Liquids
- Hazard statements
- H302-H312-H332-H302+H312+H332-H315-H319
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280h-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers91 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
广东百科试剂有限公司13532366769 13686183698 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
Related reactions
46 records
Compound notes
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