Basic information
- CAS
326182-57-4- Standard SMILES
O=C(O)c1cccc(S(=O)(=O)N2CCCCCC2)c1- InChIKey
KDJJBORBRZBZPN-UHFFFAOYSA-N- Molecular formula
- C13H17NO4S
- Average molar mass
- 283.35 g/mol
- Monoisotopic mass
- 283.0878292
Names & identifiers
- Preferred name
- 3-(Azepan-1-ylsulfonyl)benzoic acid
- IUPAC
- 3-(azepan-1-ylsulfonyl)benzoic acid
- English name
- 3-(AZEPAN-1-YLSULFONYL)BENZOIC ACID
- Molecular formula
- C13H17NO4S
- Molecular weight
- 283.34
Names & synonyms
3-(azepan-1-ylsulfonyl)benzoic acid326182-57-43-(azepane-1-sulfonyl)benzoic acidMFCD00814087benzoic acid, 3-[(hexahydro-1H-azepin-1-yl)sulfonyl]-CBMicro_018734Cambridge id 5347376Oprea1_097288Oprea1_342737SCHEMBL42516833-(azepan-1-ylsulfonyl)benzoicacidALBB-023809
Show more names
AG-690/37046321BIM-0018679.P001AKOS BBS-000064713-(1-azepanylsulfonyl)benzoic acid3-(AZEPANE-1-SULFONYL)-BENZOIC ACID
CCG-6888SBB042497AKOS000114648AKOS0251167413-(azaperhydroepinylsulfonyl)benzoic acidLS-07557ST009018SY083532
Database identifiers
- CAS
326182-57-4- PubChem CID
- 690607
- EC Number
- 156-784-0
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 407
Physicochemical properties
- Boiling point
- 487 · 487.0±47.0 °C(Predicted)
- Density
- 1.317 · 1.317±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 3.84 · 3.84±0.10(Predicted)
- Appearance
- Off-white to light yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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]
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers9 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海研邦医药科技有限公司15618536883 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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