Basic information
- Standard SMILES
Cc1ccc(S(=O)(=O)O)cc1.O- InChIKey
KJIFKLIQANRMOU-UHFFFAOYSA-N- Molecular formula
- C7H8O3S.H2O
- Average molar mass
- 190.22 g/mol
- Monoisotopic mass
- 190.0299798
Names & identifiers
- Preferred name
- p-Toluenesulfonic acid monohydrate
- IUPAC
- 4-methylbenzenesulfonic acid;hydrate
- English name
- p-Toluenesulfonic acid monohydrate
- Molecular formula
- C7H10O4S
- Molecular weight
- 190.22
Names & synonyms
p-Toluenesulfonic acid monohydrate6192-52-54-methylbenzenesulfonic acid hydrateBenzenesulfonic acid, 4-methyl-, monohydrate4-toluenesulfonic acid monohydrateDTXSID50443163BTO78GAFFDTXCID3024316RefChem:169388612-715-04-Methylbenzenesulfonic acid monohydratep-Toluenesulphonic acid monohydrate
Show more names
PTSATOLUENE-4-SULFONIC ACIDTSOH.H2OPTSA.H2OPTXTOLUENESULFONIC ACID MONOHYDRATETOLUENE-4-SULFONIC ACID MONOHYDRATEPTSA Monohydrate
p-Toluene sulfonic acid monohydrate4-methylbenzene-1-sulfonic acid hydrate4-methylbenzenesulfonic acid;hydratepara-toluenesulfonic acid monohydrateMFCD00142137p-toluenesulfonic acid hydrateC7H10O4S4-methylbenzenesulphonic acid hydrate
Database identifiers
- CAS
6192-52-5- PubChem CID
- 521998
- DTXSID
DTXSID5044316- ChEMBL
CHEMBL3183883- UNII
- 3BTO78GAFF
- EC Number
- 612-715-0、695-067-1、953-847-1
Properties
Computed structural properties
- Topological polar surface area
- 63.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 206
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives
Melting Point107 °C
Physical DescriptionWhite crystalline solid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 96 · 96-99 °C(lit.)
- Boiling point
- 140 °C · 140°C 20mm
- Density
- 1 · 1,24 g/cm3
- bulk density
- 510 kg/m3 · 510kg/m3
- vapor density
- 5.9 · 5.9 (vs air)
- refractive index
- 1 · 1,382-1,384
- Flash point
- 180 °C · 180 °C
- storage temp.
- 5 °C · Store at +5°C to +30°C.
- solubility
- 2 O: · H2O: 0.1 g/mL, clear
- form
- Solid
- Colour Index
- 42655 · 42655
- color
- White to pink
- PH
- 1 · 1 (650g/l, H2O, 20℃)(anhydrous substance)
- Water Solubility
- soluble
- Sensitive
- Hygroscopic
- Merck
- 14 · 14,9533
- BRN
- 3568023 · 3568023
- Stability
- Stable. Incompatible with strong oxidizing agents, strong bases, most common metals. Protect from moisture.
- InChI
- 1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2
- InChIKey
- KJIFKLIQANRMOU-UHFFFAOYSA-N
- SMILES
- [H]O[H].Cc1ccc(cc1)S(O)(=O)=O
- CAS DataBase Reference
- 6192 · 6192-52-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 BTO78GAFF · 3BTO78GAFF
- EPA Substance Registry System
- 4 · Benzenesulfonic acid, 4-methyl-, monohydrate (6192-52-5)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 290 · H290-H314-H335-H412
- Precautionary statements
- 234 · P234-P260-P273-P280-P303+P361+P353-P305+P351+P338
- target organs
- Respiratory system
- Hazard Codes
- Xi,C
- Risk Statements
- 36 · 36/37/38-34-37
- Safety Statements
- 26 · 26-37-45-36/37/39
- RIDADR
- 2585 · UN 2585 8/PG 3
- WGK Germany
- -
- RTECS
- 6300000 · XT6300000
- F
- 3 · 3
- Autoignition Temperature
- 600 °C · 600 °C
- TSCA
- Yes
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29041000 · 29041000
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 2 Met · Eye Irrit. 2Met. Corr. 1Skin Irrit. 2STOT SE 3
- Toxicity
- 50 orally · LD50 orally in Rabbit: 2570 mg/kg
- Limited Quantities
- 5 kg · 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
Danger
H314 (20.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 924 reports by companies from 39 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Regulatory Information
Chemical: Benzenesulfonic acid, 4-methyl-, monohydrate
Toluene-4-sulphonic acid, monohydrate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards Summary
Causes skin burns and corneal damage; Causes effects on transaminases in acute inhalation studies of rats; Causes somnolence and effects on food intake in oral lethal-dose studies of rats and mice; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See p-Toluenesulfonic acid.
Hazard Classes and Categories
Skin Corr. 1C (20.5%)
Skin Irrit. 2 (100%)
Acute Tox. 4 (100%)
Safety & protection
Protective Action Criteria (PAC)
4.2 [mg/m3]
47 [mg/m3]
280 [mg/m3]
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- F
- 3
- wgk
- -
- tsca
- Yes
- rtecs
- XT6300000
- ridadr
- UN 2585 8/PG 3
- hs_code
- 29041000
- Toxicity
- LD50 orally in Rabbit: 2570 mg/kg
- risk_code
- 36/37/38-34-37
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,C
- safety_code
- 26-37-45-36/37/39
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H290-H314-H335-H412
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Eye Irrit. 2Met. Corr. 1Skin Irrit. 2STOT SE 3
- Autoignition Temperature
- 600 °C
- Precautionary statements
- P234-P260-P273-P280-P303+P361+P353-P305+P351+P338
Chemistry & industry
Applications
UsesDerivitizing agent.
Usesp-Toluenesulfonic acid monohydrate is used as a catalyst in the synthesis of resveratrol, in oxane derivatives as an antimalarial agent, as substituted piperidine and unsymmetrical benzyl. It acts as a catalyst in the preparation of 1,3,5-trisubstituted pyrazoles derivatives, selenated ketene dithioacetals, triazoloquinazolinone and benzimidazoquinazolinone derivatives. It also serves as an intermediate in the esterification and in reductive amination reactions.
Usesp-Toluenesulfonic acid monohydrate (p-TsOH·H2O) may be used as a catalyst in the synthesis of the following:Unsymmetrical benzils.Highly substituted piperidines.1,3,5-Trisubstituted benzenes by trimerization of alkynes.Triazoloquinazolinone and benzimidazoquinazolinone derivatives.1,3,5-Trisubstituted pyrazoles derivatives.Selenated ketene dithioacetals.
General Descriptionp-Toluenesulfonic acid monohydrate, an oxonium salt, is an inexpensive and easy to handle organic catalyst used in organic synthesis. The study of its crystalline structure shows that it is monoclinic with P21/c space group. Its solubility in aqueous sulfuric acid solutions has been studied.
Upstream & downstream products
Downstream products
Suppliers50 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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
山东艾利特生物科技有限公司0539-18853986-090 13053958157 · [email protected]
武汉问津化学科技有限公司13517196568 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]
南京兰亚化工贸易有限公司+86-25-8331-5620 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
陕西纬宇新材料有限公司13772052144 13772052144 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
池州捷峰生物科技有限公司0566-8928158 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
合肥天健化工有限公司551-65418679 15856988503;15837135945 · [email protected]
欧明兴化学（江苏）有限公司15850005456 13451544321 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
天津金汇太亚化学试剂有限公司022-59582624 18622766592 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
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]
湖南汇百侍生物科技有限公司0731-85526065 13308475853 · [email protected]
Connect Chemicals GmbH+49 2102 2077 19 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
江苏聚铭化工科技有限公司0510-80665518 13921219871 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
Wuhan NCE Biomedical Co.,Ltd.4000-027-021 |24 +86-13986109188 | +86-15623472865 | +81-08033611988
上海遐瑞医药科技有限公司+86 21 61551611
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
Related reactions
5,668 records
Linked notes
Loading…