m-Toluenesulphonamide
Basic information
- CAS
1899-94-1- Standard SMILES
Cc1cccc(S(N)(=O)=O)c1- InChIKey
NVZINPVISUVPHW-UHFFFAOYSA-N- Molecular formula
- C7H9NO2S
- Average molar mass
- 171.22 g/mol
- Monoisotopic mass
- 171.03539953
Names & identifiers
- Preferred name
- m-Toluenesulphonamide
- IUPAC
- 3-methylbenzenesulfonamide
- English name
- m-toluenesulphonamide
- Molecular formula
- C7H9NO2S
- Molecular weight
- 171.22
Names & synonyms
3-methylbenzenesulfonamidem-ToluenesulphonamideBenzenesulfonamide, 3-methyl-m-toluenesulfonamideM-METHYLBENZENESULFONAMIDEUNII-M2228F53M9EINECS 217-596-5M2228F53M93-TOLUENESULPHONAMIDEDTXSID40172417RefChem:154893DTXCID4094908
Show more names
3-methylbenzene-1-sulfonamide3-methylbenzeneSulfonamide
217-596-51899-94-13-methylbenzene-1-sulfonamideMFCD04066695CHEMBL1733633-TOLUENESULFONAMIDE3-toluensulfonamideBenzenesulfonamide, 3-methyl- (9CI)
Database identifiers
- CAS
1899-94-1- PubChem CID
- 74697
- DTXSID
DTXSID40172417- ChEMBL
CHEMBL173363- UNII
- M2228F53M9
- EC Number
- 217-596-5
- Nikkaji
- J199.723H
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 217
Experimental & physicochemical properties
LogP0.85
Physicochemical properties
- Melting point
- 106 · 106-110°C
- Boiling point
- 337.1 · 337.1±35.0 °C(Predicted)
- Density
- 1.2495 · 1.2495 (rough estimate)
- refractive index
- 1.61 · 1.6100 (estimate)
- storage temp.
- Store at room temperature
- solubility
- DMSO (Sparingly), Methanol (Slightly)
- pka
- 10.17 · 10.17±0.60(Predicted)
- form
- Solid
- color
- Off-White
- Water Solubility
- 7.812 g/L · 7.812g/L(25 ºC)
- InChI
- 1S/C7H9NO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
- InChIKey
- NVZINPVISUVPHW-UHFFFAOYSA-N
- SMILES
- Cc1cccc(c1)S(N)(=O)=O
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2935909099
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
11 records
Compound notes
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