Basic information
- CAS
159691-25-5- Standard SMILES
O=C(O)c1ccc(CN2CCCC2)cc1- InChIKey
DOEIPZUTRVMWAB-UHFFFAOYSA-N- Molecular formula
- C12H15NO2
- Average molar mass
- 205.25 g/mol
- Monoisotopic mass
- 205.11027872
Names & identifiers
- Preferred name
- 4-(pyrrolidin-1-ylmethyl)benzoic Acid
- IUPAC
- 4-(pyrrolidin-1-ylmethyl)benzoic acid
- English name
- 4-(Pyrrolidin-1-ylmethyl)benzoic acid
- Molecular formula
- C12H15NO2
- Molecular weight
- 205.25
Names & synonyms
4-(pyrrolidin-1-ylmethyl)benzoic Acid159691-25-5DTXSID10360248RefChem:289439DTXCID50311299630-194-8Benzoic acid, 4-(1-pyrrolidinylmethyl)-MFCD052400814-((pyrrolidin-1-yl)methyl)benzoic acid4-(pyrrolidin-1-ium-1-ylmethyl)benzoate4-[(pyrrolidin-1-yl)methyl]benzoic acidBenzoic acid, 4-(1-pyrrolidinylmethyl)-, hydrochloride
Show more names
AKOS BB-9432Compound Fr130704-(Pyrrolidin-1-ylmethyl)4-(1-PyrrolidinylMethyl)-benzoic acid4-(1-pyrrolidinylmethyl)benzoic acid(SALTDATA: HCl)4-(Pyrrolidin-1-ylMethyl)benzoic acid hydrochloride
4-(pyrrolidinylmethyl)benzoic acid4-(1-pyrrolidinylmethyl)benzoic acid4-(PYRROLIDIN-1-YLMETHYL)BENZOICACIDorb3170026SCHEMBL2787677CHEMBL3593491DOEIPZUTRVMWAB-UHFFFAOYSA-NFr13070
Database identifiers
- CAS
159691-25-5- PubChem CID
- 1092976
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Melting point
- 184 °C · 184 °C
- Boiling point
- 340.3 · 340.3±25.0 °C(Predicted)
- Density
- 1.203 · 1.203±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.03 · 4.03±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2916399090 · 2916399090
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Suppliers23 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
河南赢创生物科技有限公司15672878902 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
上海肯恩化学科技有限公司13120367189;18621755571 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
上海睿升化工科技有限公司15026594951 · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
上海安米克化学品有限公司微信：17321281695 18019252918
上海臻励生物科技有限公司021-16621358918; 18516310516;16621358918;13045646768 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
Related reactions
1 records
Compound notes
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