Basic information
- CAS
1126-81-4- Standard SMILES
CC(=O)Nc1ccc(S)cc1- InChIKey
AYEQJLOHMLYKAV-UHFFFAOYSA-N- Molecular formula
- C8H9NOS
- Average molar mass
- 167.23 g/mol
- Monoisotopic mass
- 167.04048508
Names & identifiers
- Preferred name
- 4'-Mercaptoacetanilide
- IUPAC
- N-(4-sulfanylphenyl)acetamide
- English name
- 4-Acetamidothiophenol
- Molecular formula
- C8H9NOS
- Molecular weight
- 167.23
Names & synonyms
4-Acetamidothiophenol1126-81-44'-Mercaptoacetanilide4-MercaptoacetanilideEINECS 214-427-7DTXSID60150116NSC 34851RefChem:506159DTXCID4072607214-427-7N-(4-Sulfanylphenyl)acetamide4-Acetamidobenzenethiol
Show more names
4'-ThioacetanilideTIMTEC-BB SBB0038814'-Thioacetanilide95%P-ACETAMINOTHIOPHENOLP-MERCAPTOACETANILIDE4'-Thioacetanilide 95%
N-(4-mercaptophenyl)acetamide4-AcetylaminothiophenolAcetanilide, 4'-mercapto-Acetamide, N-(4-mercaptophenyl)-4-Acetaminothiophenol4-(Acetylamino)benzenethiolMFCD00004848p-Acetamidothiophenol
Database identifiers
- CAS
1126-81-4- PubChem CID
- 70777
- DTXSID
DTXSID60150116- ChEMBL
CHEMBL120794- UNII
- LTB975UM9Z
- EC Number
- 214-427-7
- Nikkaji
- J124.120F
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 30.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Melting point
- 150 · 150-153 °C (lit.)
- Boiling point
- 367.1 · 367.1±25.0 °C(Predicted)
- Density
- 1.1602 · 1.1602 (rough estimate)
- refractive index
- 1.565 · 1.5650 (estimate)
- storage temp.
- 2 · 2-8°C
- form
- Powder
- pka
- 6.73 · 6.73±0.10(Predicted)
- color
- Yellow
- Sensitive
- Stench
- BRN
- 907890 · 907890
- InChI
- 1S/C8H9NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
- InChIKey
- AYEQJLOHMLYKAV-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(S)cc1
- CAS DataBase Reference
- 1126 · 1126-81-4(CAS DataBase Reference)
- FDA UNII
- 975 UM9Z · LTB975UM9Z
- NIST Chemistry Reference
- 4 · Acetanilide, 4-mercapto-(1126-81-4)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29309090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Harmful/Stench
- safety_code
- 26-37/39
Chemistry & industry
Applications
Uses4-Acetamidothiophenol is used in the study of the mutagenic and analgesic activities of aniline derivatives, synthesis and molecular lipophilicity potentials profiles of 1-[(3-Methylphenyl)piperazine-1-yl]-3-(thio(4-acetamido)phenyl]-prpoane, a potential hypotensive agent.
Upstream & downstream products
Downstream products
Suppliers91 total
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]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海莉凯化工技术有限公司16628776521 · [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]
湖北盛明安化工有限公司13928406992 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Related reactions
132 records
Compound notes
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