Basic information
- CAS
59554-39-1- Standard SMILES
COc1cc(C)ccc1S(N)(=O)=O- InChIKey
GQUFSEOISDLWMN-UHFFFAOYSA-N- Molecular formula
- C8H11NO3S
- Average molar mass
- 201.25 g/mol
- Monoisotopic mass
- 201.04596439
Names & identifiers
- Preferred name
- 2-Methoxy-4-methylbenzenesulfonamide
- IUPAC
- 2-methoxy-4-methylbenzenesulfonamide
- English name
- 2-Methoxy-4-methylbenzenesulfonamide
- Molecular formula
- C8H11NO3S
- Molecular weight
- 201.24
Names & synonyms
2-methoxy-4-methylbenzenesulfonamide59554-39-1DTXSID60408240RefChem:262576DTXCID703590922-methoxy-4-methylbenzene-1-sulfonamideMFCD013181562-methoxy-4-methyl-benzenesulfonamideSCHEMBL51171SCHEMBL6039134SCHEMBL29469916GQUFSEOISDLWMN-UHFFFAOYSA-N
Show more names
4-Methylbenzenesulphonamide-2-methoxy2-METHOXY-4-METHYLBENZENESULPHONAMIDEBenzenesulfonamide, 2-methoxy-4-methyl-
JCA55439AKOS005140171SB774382-Methoxy-4-methyl-1-benzenesulfonamideAS-62957DB-053410CS-0206302ST50408298
Database identifiers
- CAS
59554-39-1- PubChem CID
- 5093369
- DTXSID
DTXSID60408240- EC Number
- 113-437-8
- Nikkaji
- J2.533.319E
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 257
Physicochemical properties
- Melting point
- 168 · 168-169°C
- Boiling point
- 374 · 374.0±52.0 °C(Predicted)
- Density
- 1.268 · 1.268±0.06 g/cm3(Predicted)
- pka
- 10.15 · 10.15±0.60(Predicted)
- form
- solid
- InChI
- 1S/C8H11NO3S/c1-6-3-4-8(13(9,10)11)7(5-6)12-2/h3-5H,1-2H3,(H2,9,10,11)
- InChIKey
- GQUFSEOISDLWMN-UHFFFAOYSA-N
- SMILES
- O=S(C1=CC=C(C)C=C1OC)(N)=O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310+P330-P405-P501
- Hazard Codes
- Xi
- Safety Statements
- 22 · 22-24/25
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- hs_code
- 2935909099
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P264-P270-P301+P310+P330-P405-P501
Chemistry & industry
Suppliers10 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
南京世洲生物科技有限公司025-85563444 18351873721 · [email protected]
广东翁江化学试剂有限公司0751-2886750 13927877953 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
7 records
Compound notes
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