Basic information
- CAS
101-59-7- Standard SMILES
Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1- InChIKey
ZBPKGHOGUVVDLF-UHFFFAOYSA-N- Molecular formula
- C12H10N2O2S
- Average molar mass
- 246.29 g/mol
- Monoisotopic mass
- 246.04629874
Names & identifiers
- Preferred name
- 4-(p-Nitrophenylthio)aniline
- IUPAC
- 4-(4-nitrophenyl)sulfanylaniline
- English name
- 4-Amino-4'-nitrodiphenyl sulfide
- Molecular formula
- C12H10N2O2S
- Molecular weight
- 246.29
Names & synonyms
4-(p-Nitrophenylthio)anilineRefChem:516580101-59-74-Amino-4'-nitrodiphenyl sulfide4-((4-Nitrophenyl)thio)aniline4-(4-Nitrophenylthio)anilineBenzenamine, 4-[(4-nitrophenyl)thio]-4-(4-nitrophenyl)sulfanylaniline4-Aminophenyl 4-nitrophenyl sulfide4-Amino-4'-nitrophenyl sulfide4-[(4-nitrophenyl)thio]anilinep-Aminophenyl p-nitrophenyl sulfide
Show more names
AI3-16817ASISCHEM D509764-AMINO-4'-NITRODIPHsulfide,anilino(p-nitrophenyl)p-((p-nitrophenyl)thio)-anilin4-[(P-NITROPHENYL)THIO]ANILINEp-[(p-Nitrophenyl)thio]aniline
4-Nitro-4'-aminophenyl sulfideSULFIDE, ANILINO (p-NITROPHENYL)4-Amino-4'-nitrodiphenyl thioetherp-((p-Nitrophenyl)thio)aniline4-[(4-Nitrophenyl)thio]benzenamineMFCD00007881NSC 23568Benzenamine, 4-((4-nitrophenyl)thio)-
Database identifiers
- CAS
101-59-7- PubChem CID
- 7566
- DTXSID
DTXSID6073154- ChEMBL
CHEMBL1352998- UNII
- XZ6Y8J91OP
- EC Number
- 202-957-1
- Nikkaji
- J49.522K
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 97.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- Melting point
- 143 · 143-145 °C(lit.)
- Boiling point
- 479.1 · 479.1±30.0 °C(Predicted)
- Density
- 1.3031 · 1.3031 (rough estimate)
- refractive index
- 1.595 · 1.5950 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 2.99 · 2.99±0.10(Predicted)
- color
- 6 H6, · Orange prisms with blue reflex from C6H6, crystfrom EtOH
- InChI
- 1S/C12H10N2O2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2
- InChIKey
- ZBPKGHOGUVVDLF-UHFFFAOYSA-N
- SMILES
- Nc1ccc(Sc2ccc(cc2)[N+]([O-])=O)cc1
- CAS DataBase Reference
- 101 · 101-59-7(CAS DataBase Reference)
- FDA UNII
- 6 Y8J91OP · XZ6Y8J91OP
- EPA Substance Registry System
- 4 · 4-[(4-Nitrophenyl)thio]aniline (101-59-7)
- 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
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- RTECS
- 9640000 · WP9640000
- HS Code
- 29309090 · 29309090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 25 mg/plate · mmo-sat 25 mg/plate MUREAV 67,123,79
- REACH Registrations
- Active
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]
P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 4-(p-nitrophenylthio)aniline (EC: 202-957-1)
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- WP9640000
- hs_code
- 29309090
- Toxicity
- mmo-sat 25 mg/plate MUREAV 67,123,79
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Amino-4'-nitrodiphenyl sulfide is an ether derivative that can be used as an intermediate in organic synthesis.
Upstream & downstream products
Downstream products
Suppliers79 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
南京芊亿达新材料科技有限公司15384069853 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [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]
TCI AMERICA800-4238616 · [email protected]
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陕西麟邦实业有限公司17709134430 · [email protected]
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上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
青岛海智微元生物科技有限公司18317699790 18317699790 · [email protected]
盖米科技（青岛）有限公司19524370118 · [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]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
ZHENGZHOU JIUYI TIME NEW MATERIALS CO,.LTD+8613676922317 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
Hebei Yaoxiao New Materials Technology Co., Ltd.+86-19543918292 +86-19543918292 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
郑州阿尔法化工有限公司0371-53765687 18937137882 · [email protected]
成都润泽本土化工有限公司028-88469284 18000562381 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海西陇生化科技有限公司021-52907766-8042
上海源叶生物科技有限公司18916372613 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
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上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
上海尊理加生命科技有限公司021-34045219 13062664914 · [email protected]
安徽凯泽合联医药科技有限公司18130062233 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
Related reactions
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Compound notes
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