Basic information
- CAS
78648-27-8- Standard SMILES
O=C(O)c1ccccc1N1CCCC1- InChIKey
SSALRORMOVCZTK-UHFFFAOYSA-N- Molecular formula
- C11H13NO2
- Average molar mass
- 191.23 g/mol
- Monoisotopic mass
- 191.09462866
Names & identifiers
- Preferred name
- 2-(Pyrrolidin-1-yl)benzoic acid
- IUPAC
- 2-pyrrolidin-1-ylbenzoic acid
- English name
- 2-Pyrrolidin-1-yl-benzoic Acid
- Molecular formula
- C11H13NO2
- Molecular weight
- 191.23
Names & synonyms
78648-27-82-(pyrrolidin-1-yl)benzoic acidDTXSID20507541RefChem:254758DTXCID40458349874-043-62-(1-pyrrolidinyl)benzoic acid2-Pyrrolidin-1-yl-benzoic acid2-pyrrolidin-1-ylbenzoic acidMFCD09035985Benzoic acid, 2-(1-pyrrolidinyl)-SCHEMBL2492855
Show more names
2-pyrrolidin-1-ylbenzoic acid(SALTDATA: FREE)
2-(pyrrolidin-1-yl)benzoicacidSCHEMBL294672702-(1-Pyrrolidinyl)-benzoesaeureSSALRORMOVCZTK-UHFFFAOYSA-NDDA64827STL411911AKOS000260130AB93280
Database identifiers
- CAS
78648-27-8- PubChem CID
- 12707331
- DTXSID
DTXSID20507541- EC Number
- 874-043-6
- Nikkaji
- J3.395.263E
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Melting point
- 87 · 87-88.5 °C(Solv: ethyl ether (60-29-7))
- Boiling point
- 351.9 · 351.9±25.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 2.79 · 2.79±0.36(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302-H335-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
- HS Code
- 2933998090 · 2933998090
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
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H302-H335-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers34 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
常州金和生物科技有限公司18796930758 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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