Basic information
- CAS
72705-22-7- Standard SMILES
COc1cc(S(=O)(=O)[O-])c(C)cc1NC(=O)CC(C)=O.[NH4+]- InChIKey
ZPDRZMNAFLBUOA-UHFFFAOYSA-N- Molecular formula
- C12H18N2O6S
- Average molar mass
- 318.35 g/mol
- Monoisotopic mass
- 318.08855747
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, ammonium salt (1:1)
- IUPAC
- azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate
- English name
- 3-Acetoacetylamino-4-methoxytoluene-6-sulfonic acid ammonium salt
- Molecular formula
- C12H18N2O6S
- Molecular weight
- 318.35
Names & synonyms
72705-22-7EINECS 276-769-3DTXSID8072584EC 276-769-3Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, monoammonium saltBenzenesulfonic acid, 4-((1,3-dioxobutyl)amino)-5-methoxy-2-methyl-, ammonium salt (1:1)Benzenesulfonic acid, 4-((1,3-dioxobutyl)amino)-5-methoxy-2-methyl-, monoammonium saltBenzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, ammonium salt (1:1)RefChem:117927DTXCID0047327Ammonium 5-methoxy-2-methyl-4-(3-oxobutanamido)benzenesulfonateazanium;5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate
Show more names
Ammonium acetoacetanilide-5-sulfonateN-AcetoaceticcresidinesulfonicacidammoniumsaltN-AcetoacetCresidineSulfonicAcid(AmmoniumSalt)ACETOACET CRESIDINE SULFONIC ACID AMMONIUM SALTN-AcetoacetylCresidineSulfonicAcid,AmmoniumSaltAcetoacetyl cresidine sulfonic acid ammonium saltN-ACETOACET-P-CRESIDINE-O-SULFONIC ACID AMMONIUM SALTAmmonium-4-acetoacetylamino-5-methoxy-2-methylbenzolsulfonat
Ammonium 4-acetoacetylamino-5-methoxy-2-methylbenzenesulphonateAKOS015898666Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-,monoammonium saltDB-055668NS00091729Ammonium5-methoxy-2-methyl-4-(3-oxobutanamido)benzenesulfonateammonium 5-methoxy-2-methyl-4-(3-oxobutanamido)benzene-1-sulfonate
Database identifiers
- CAS
72705-22-7- PubChem CID
- 175114
- DTXSID
DTXSID8072584- EC Number
- 276-769-3
Properties
Computed structural properties
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 456
Physicochemical properties
- Density
- 0.55 g/cm3 · 0.55g/cm3 at 20℃
- vapor pressure
- 0.001 Pa · 0.001Pa at 20℃
- storage temp.
- Sealed in dry,Room Temperature
- form
- Powder
- LogP
- -2.7 at · -2.7 at 23℃ and pH7
- CAS DataBase Reference
- 72705 · 72705-22-7(CAS DataBase Reference)
- EPA Substance Registry System
- 4 · Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, monoammonium salt (72705-22-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
- TSCA
- TSCA listed
- REACH Registrations
- Active
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
This chemical does not meet GHS hazard criteria for 7.1% (8 of 113) of reports.
Warning
H317 (92.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 113 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: Ammonium 4-acetoacetylamino-5-methoxy-2-methylbenzenesulphonate (EC: 276-769-3)
Hazard Classes and CategoriesSkin Sens. 1 (92.9%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317
- REACH Registrations
- Active
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, ammonium salt (1:1): ACTIVE
Suppliers29 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
上海莉凯化工技术有限公司16628776521 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
常州市华阳科技有限公司+8615250961469 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
天成化工(江苏)有限公司0512-66387919 18662433356 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
武汉曙欧科技有限公司17792809151;18872220797 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466105 15377573527 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
南京克罗托鲁宁医药科技有限公司13382066392
career henan chemical co+86-0371-86658258 · [email protected]
宁波亿诺化学品有限公司13867897135 · [email protected]
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
郑州汇聚化工有限公司037155153829 18003835034 · [email protected]
Mainchem Co., Ltd.+86-86-05926210733 · [email protected]
重庆卡兰医药有限公司[email protected]
Binhai Gaolou Chemical Co., Ltd0086-13805118479 +86-515-84388001 · [email protected]
榆林润天畅化工有限责任公司15890142075 15890142075 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418684 +86-18949823763 · [email protected]
CD Chemical Group Limited+86-13651442114 · [email protected]
武汉裕清嘉衡药业有限公司027-83855312 17771813295 13377865312 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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