Benzenamine, 2-chloro-4-(methylsulfonyl)-
Basic information
- CAS
13244-35-4- Standard SMILES
CS(=O)(=O)c1ccc(N)c(Cl)c1- InChIKey
VLMRGLCBIFWPGL-UHFFFAOYSA-N- Molecular formula
- C7H8ClNO2S
- Average molar mass
- 205.66 g/mol
- Monoisotopic mass
- 204.9964274
Names & identifiers
- Preferred name
- Benzenamine, 2-chloro-4-(methylsulfonyl)-
- IUPAC
- 2-chloro-4-methylsulfonylaniline
- English name
- 2-Chloro-4-(methylsulfonyl)aniline
- Molecular formula
- C7H8ClNO2S
- Molecular weight
- 205.66
Names & synonyms
2-Chloro-4-mesylaniline4-Amino-3-chlorophenylmethylsulphoneBenzenamine, 2-chloro-4-(methylsulfonyl)-BRN 20939591-Amino-2-chloro-4-methylsulfonylbenzene4-Amino-3-chlorofenylomethylosulfon4-Amino-3-chlorophenylmethylsulfoneEINECS 236-225-8ANILINE, 2-CHLORO-4-(METHYLSULFONYL)-4-Amino-3-chlorofenylomethylosulfon [Polish]3-13-00-01327 (Beilstein Handbook Reference)2-Chloro-4-(methylsulfonyl)benzenamine
Show more names
TIMTEC-BB SBB003494LABOTEST-BB LT004412952-Chloro-4-methanesulfonylaniline2-chloro-4-(methylsulfonyl)-anilin
RefChem:561682236-225-82-Chloro-4-(methylsulfonyl)aniline13244-35-42-chloro-4-methylsulfonylanilineMFCD001523492-chloro-4-methylsulphonylaniline3-Chloro-4-aminophenylmethylsulfone
Database identifiers
- CAS
13244-35-4- PubChem CID
- 25801
- DTXSID
DTXSID4051669- EC Number
- 236-225-8
- Nikkaji
- J60.403H
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Melting point
- 191 · 191-198 °C
- Boiling point
- 400.1 · 400.1±45.0 °C(Predicted)
- Density
- 1.2326 · 1.2326 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- -0.6 · -0.60±0.10(Predicted)
- form
- Crystalline Powder
- color
- Pale purple to gray-brown
- InChI
- InChI=1S/C7H8ClNO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
- InChIKey
- VLMRGLCBIFWPGL-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(S(C)(=O)=O)C=C1Cl
- CAS DataBase Reference
- 13244 · 13244-35-4(CAS DataBase Reference)
- EPA Substance Registry System
- 2 · Benzenamine, 2-chloro-4-(methylsulfonyl)- (13244-35-4)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 29309099
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 37/39-26
- Hazard statements
- H226
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 2-chloro-4-(methylsulfonyl)-: INACTIVE
Applications
Uses2-Chloro-4-methylsulphonylaniline can be used as organic synthesis intermediates and pharmaceutical intermediates, mainly used in laboratory research and development processes and pharmaceutical and chemical production processes.
Upstream & downstream products
Upstream raw materials
Related reactions
13 records
Compound notes
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