Basic information
- CAS
104-18-7- Standard SMILES
Nc1ccc(SCC(=O)O)cc1- InChIKey
CTPIHHXCACYCIV-UHFFFAOYSA-N- Molecular formula
- C8H9NO2S
- Average molar mass
- 183.23 g/mol
- Monoisotopic mass
- 183.0353997
Names & identifiers
- Preferred name
- (4-Aminophenylthio)acetic acid
- IUPAC
- 2-(4-aminophenyl)sulfanylacetic acid
- English name
- 2-(4-Aminophenylthio)acetic acid
- Molecular formula
- C8H9NO2S
- Molecular weight
- 183.23
Names & synonyms
(4-Aminophenylthio)acetic acidEINECS 203-182-1AI3-26085DTXSID50146205NSC 43555RefChem:402414DTXCID6068696203-182-1104-18-72-(4-Aminophenylthio)acetic acid2-((4-Aminophenyl)thio)acetic acidAcetic acid, [(4-aminophenyl)thio]-
Show more names
P-Aminothiophenoxyac4-Aminothiophenoxyacetic acid(P-AMINOPHENYLTHIO)ACETIC ACID2-[(4-aminophenyl)thio]acetateAcetic acid, (4-aminophenyl)thio-S-(4-AMINOPHENYL)THIOGLYCOLIC ACID
2-(4-aminophenyl)sulfanylacetic acidMFCD00025360p-Aminophenylthioacetic acidp-Aminothiophenoxyacetic acid2-[(4-aminophenyl)sulfanyl]acetic acidp-Aminophenylmercaptoacetic acid6ZV6XHL9WAAcetic acid, ((4-aminophenyl)thio)-
Database identifiers
- CAS
104-18-7- PubChem CID
- 66907
- DTXSID
DTXSID50146205- UNII
- 6ZV6XHL9WA
- EC Number
- 203-182-1
- Nikkaji
- J182.179B
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 88.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Melting point
- 197 · 197-203 °C
- Boiling point
- 405.3 · 405.3±25.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Soluble in methanol, acetone, toluene, n-octanol, acetonitrile, ethyl acetate, dichloromethane.
- form
- Solid
- pka
- 3.21 · 3.21±0.10(Predicted)
- color
- Off-White to Pale Beige
- BRN
- 2720454 · 2720454
- Major Application
- peptide synthesis
- InChI
- 1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)
- InChIKey
- CTPIHHXCACYCIV-UHFFFAOYSA-N
- SMILES
- Nc1ccc(SCC(O)=O)cc1
- CAS DataBase Reference
- 104 · 104-18-7(CAS DataBase Reference)
- FDA UNII
- 6 ZV6XHL9WA · 6ZV6XHL9WA
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS08,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H319-H335-H301-H334
- Precautionary statements
- 280 a-P304+P340-P305+P351+P338-P405-P501a-P261-P301+P310-P342+P311 · P280a-P304+P340-P305+P351+P338-P405-P501a-P261-P301+P310-P342+P311
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-43
- Safety Statements
- 36 · 36/37
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- F
- 10 · 10-23
- Hazard Note
- Irritant
- HS Code
- 29309090 · 29309090
- Storage Class
- 6.1 D · 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
- Hazard Classifications
- 3 OralResp · Acute Tox. 3 OralResp. Sens. 1
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
Danger
H301 (88.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationAcetic acid, (4-aminophenyl)thio-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 3 (88.6%)
Safety data
- F
- 10-23
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29309090
- risk_code
- 22-43
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08,GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36/37
- Storage Class
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
- Hazard statements
- H302-H315-H319-H335-H301-H334
- Hazard Classifications
- Acute Tox. 3 OralResp. Sens. 1
- Precautionary statements
- P280a-P304+P340-P305+P351+P338-P405-P501a-P261-P301+P310-P342+P311
Chemistry & industry
Applications
UsesSynthetic intermediate for dyes and pharmaceuticals.
UsesIt can react with 2-phenyl-benzo[d][1,3]oxazin-4-one to get 2-(Phenyl-4-(3H)-quinazolyl)-phenyl-4'-mercaptoacetic acid. This reaction needs solvents pyridine and H2O by heating.
Uses2-(4-Aminophenylthio)acetic Acid is a useful reagent for preparing visible light-sensitive photochromic azobenzene compounds.
Suppliers32 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [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]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [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]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
许昌峰飞新材料科技有限公司19713077352; 19713077352 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
上海尊理加生命科技有限公司021-34045219 13062664914 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
医恩医疗系统研发(上海)有限公司021-58958002 18930822973 · [email protected]
Aladdin Scientific[email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
重庆卡兰医药有限公司[email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
郑州研德生物科技有限公司13298105281 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Related reactions
2 records
Compound notes
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