Basic information
- Standard SMILES
CSc1ccc(N)cc1- InChIKey
YKFROQCFVXOUPW-UHFFFAOYSA-N- Molecular formula
- C7H9NS
- Average molar mass
- 139.22 g/mol
- Monoisotopic mass
- 139.04557029
Overview
4-(methylthio) aniline is an aryl sulfide.
Names & identifiers
- Preferred name
- 4-(Methylthio)aniline
- IUPAC
- 4-methylsulfanylaniline
- English name
- 4-(Methylmercapto)aniline
- Molecular formula
- C7H9NS
- Molecular weight
- 139.22
Names & synonyms
4-(Methylthio)aniline104-96-1p-(Methylthio)anilineBenzenamine, 4-(methylthio)-4-(Methylthio)benzenamineThioanisidineAniline, p-(methylthio)-NSC-75842FNT8J4PB8YDTXSID7059309RefChem:97508DTXCID6032857
Show more names
AKOS 91153TIMTEC-BB SBB0066584-(Methylmercapto)anp-(methylthio)-anilin
203-256-34-(Methylmercapto)aniline4-Aminothioanisole4-(Methylsulfanyl)anilinep-Thioanisidine4-methylsulfanylanilinep-Aminothioanisolep-Thiomethoxyaniline
Database identifiers
- CAS
104-96-1- PubChem CID
- 66038
- DTXSID
DTXSID7059309- ChEBI
CHEBI:167852- UNII
- FNT8J4PB8Y
- EC Number
- 203-256-3
- Nikkaji
- J28.395I
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 51.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 77
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 156 · 156-158 °C
- Boiling point
- 272 · 272-273 °C(lit.)
- Density
- 1.119 g/mL · 1.119 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.639(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- Liquid
- pka
- 4.35 · 4.35(at 25℃)
- color
- Clear orange to brown-red
- Sensitive
- Stench
- BRN
- 774506 · 774506
- InChI
- InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
- InChIKey
- YKFROQCFVXOUPW-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(SC)C=C1
- CAS DataBase Reference
- 104 · 104-96-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 4 · 4-Methylmercaptoaniline(104-96-1)
- EPA Substance Registry System
- 4 · Benzenamine, 4-(methylthio)- (104-96-1)
- 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,Xn
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 26 · 26-36-37/39
- RIDADR
- 2810 · 2810
- WGK Germany
- 3 · 3
- RTECS
- 6302000 · BY6302000
- F
- 2 · 2-8-10-13
- Hazard Note
- Irritant/Stench
- TSCA
- TSCA listed
- HazardClass
- IRRITANT, STENCH
- PackingGroup
- III
- HS Code
- 29309090 · 29309090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 orl-qal: · LD50 orl-qal: 562 mg/kg AECTCV 12,355,83
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (15.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesAcute Tox. 4 (15.2%)
Safety data
- F
- 2-8-10-13
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BY6302000
- ridadr
- 2810
- hs_code
- 29309090
- Toxicity
- LD50 orl-qal: 562 mg/kg AECTCV 12,355,83
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant/Stench
- safety_code
- 26-36-37/39
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- 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
Uses & manufacturing
General Manufacturing InformationBenzenamine, 4-(methylthio)-: ACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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南京圣亿来化工有限公司19951936396 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
北京奥秘佳得医药科技有限公司+86-13522808617 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
桦特昇生物科技（武汉）有限公司027-59207879 1972026995 18140587686 · [email protected]
Additional notes
DefinitionChEBI: 4-(methylthio) aniline is an aryl sulfide.
Related reactions
519 records
Linked notes
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