Basic information
- Standard SMILES
CSc1cccc(N)c1- InChIKey
KCHLDNLIJVSRPK-UHFFFAOYSA-N- Molecular formula
- C7H9NS
- Average molar mass
- 139.22 g/mol
- Monoisotopic mass
- 139.04557029
Names & identifiers
- Preferred name
- Benzenamine, 3-(methylthio)-
- IUPAC
- 3-methylsulfanylaniline
- English name
- 3-(METHYLTHIO)ANILINE
- Molecular formula
- C7H9NS
- Molecular weight
- 139.22
Names & synonyms
3-(Methylthio)aniline3-AminothioanisoleBenzenamine, 3-(methylthio)-m-Aminothioanisole3-Methylmercaptoaniline3-Methylthiobenzenaminem-Aminophenyl methyl sulfideANILINE, m-(METHYLTHIO)-NSC 66274EINECS 217-232-5BRN 20785993-(METHYLTHIO)BENZENAMINE
Show more names
AKOS 911413-MethylthioM-THIOANISIDINE3-Aminothionisole3-(METHYLTHIO)ANILIN
4-13-00-01007 (Beilstein Handbook Reference)RefChem:561715217-232-51783-81-9m-(Methylthio)aniline3-methylsulfanylaniline3-(Methylmercapto)aniline3-(Methylsulfanyl)aniline
Database identifiers
- CAS
1783-81-9- PubChem CID
- 15693
- DTXSID
DTXSID9061964- UNII
- SX8QUU8UMZ
- EC Number
- 217-232-5
- Nikkaji
- J80.316B
Properties
Computed structural properties
- XLogP
- 1.5
- 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
- 85
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Boiling point
- 163 · 163-165 °C16 mm Hg(lit.)
- Density
- 1.13 g/mL · 1.13 g/mL at 25 °C(lit.)
- vapor pressure
- 1.66 Pa · 1.66Pa at 25℃
- refractive index
- 20 · n20/D 1.637(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 3.96 · 3.96±0.10(Predicted)
- form
- clear liquid
- color
- Colorless to Light orange to Yellow
- Specific Gravity
- 1 · 1/130
- BRN
- 2078599 · 2078599
- InChI
- 1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
- InChIKey
- KCHLDNLIJVSRPK-UHFFFAOYSA-N
- SMILES
- CSc1cccc(N)c1
- LogP
- 1.68 · 1.68
- CAS DataBase Reference
- 1783 · 1783-81-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 3 · 3-CH3SC6H4NH2(1783-81-9)
- EPA Substance Registry System
- m-(Methylthio)aniline (1783-81-9)
- 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 · 26-37/39
- RIDADR
- 2810 · UN 2810 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 6301000 · BY6301000
- F
- 2 · 2-8-13
- Hazard Note
- Harmful
- TSCA
- TSCA listed
- HazardClass
- IRRITANT, STENCH
- 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: 750 mg/kg AECTCV 12,355,83
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 01-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30021
Hazard Classes and CategoriesAcute Tox. 4 (14.6%)
Safety data
- F
- 2-8-13
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BY6301000
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29309090
- Toxicity
- LD50 orl-qal: 750 mg/kg AECTCV 12,355,83
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Harmful
- safety_code
- 26-37/39
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- 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
Uses & manufacturing
General Manufacturing InformationBenzenamine, 3-(methylthio)-: INACTIVE
Applications
UsesPharmaceutical intermediate.
Uses3-(Methylthio)aniline was used in the synthesis of phenyl azobenzene sulfonamide derivatives.
Upstream & downstream products
Downstream products
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