Basic information
- CAS
2396-68-1- Standard SMILES
CC(C)(C)c1ccc(S)cc1- InChIKey
GNXBFFHXJDZGEK-UHFFFAOYSA-N- Molecular formula
- C10H14S
- Average molar mass
- 166.29 g/mol
- Monoisotopic mass
- 166.08162145
Names & identifiers
- Preferred name
- 4-Tert-Butylbenzenethiol
- IUPAC
- 4-tert-butylbenzenethiol
- English name
- 4-tert-Butylthiophenol
- Molecular formula
- C10H14S
- Molecular weight
- 166.28
Names & synonyms
4-tert-Butylthiophenol4-tert-ButylbenzenethiolBenzenethiol, p-tert-butyl-p-t-ButylthiophenolNSC 26804DTXSID90481964-(1,1-Dimethylethyl)BenzenethiolEINECS 219-255-6NSC 57807BRN 0606476AI3-26176DTXCID4028171
Show more names
Benzenethiol, 4-(1,1-dimethylethyl)-4-TERT-BUTYLTHIOPHENP-t-Butyl ThioPhenol4-TERT-BUTYLTHIOPHENO4-tert-Butylbenzolthiolp-tert-butyl-benzenethio
4-06-00-03316 (Beilstein Handbook Reference)RefChem:100512219-255-6GNXBFFHXJDZGEK-UHFFFAOYSA-N2396-68-1p-tert-Butylthiophenolp-tert-Butylbenzenethiol4-(tert-Butyl)benzenethiol
Database identifiers
- CAS
2396-68-1- PubChem CID
- 75454
- DTXSID
DTXSID9048196- ChEMBL
CHEMBL3186499- UNII
- 7ME8YQH3TG
- EC Number
- 219-255-6
- Nikkaji
- J1.808B
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 115
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Physicochemical properties
- Melting point
- -11 °C · -11 °C
- Boiling point
- 238 °C · 238 °C(lit.)
- Density
- 0.964 g/mL · 0.964 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5480(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- clear liquid
- pka
- 6.76 · 6.76±0.10(Predicted)
- color
- Colorless to Light yellow
- Water Solubility
- Insoluble in water.
- Sensitive
- Air Sensitive
- BRN
- 606476 · 606476
- InChI
- 1S/C10H14S/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
- InChIKey
- GNXBFFHXJDZGEK-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1ccc(S)cc1
- CAS DataBase Reference
- 2396 · 2396-68-1(CAS DataBase Reference)
- FDA UNII
- 7 ME8YQH3TG · 7ME8YQH3TG
- EPA Substance Registry System
- 4 · Benzenethiol, 4-(1,1-dimethylethyl)- (2396-68-1)
- 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-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 3334 · UN 3334
- WGK Germany
- 3 · 3
- RTECS
- 1025000 · DC1025000
- Hazard Note
- Harmful/Irritant
- HS Code
- 29309090 · 29309090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (12.8%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (12.8%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- DC1025000
- ridadr
- UN 3334
- hs_code
- 29309090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Harmful/Irritant
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-tert-butylthiophenol is used as a pharmaceutical intermediate.
Upstream & downstream products
Downstream products
Suppliers100 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]
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Related reactions
51 records
Compound notes
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