Basic information
- CAS
79600-80-9- Standard SMILES
O=C(O)c1c[nH]cc1Cc1ccccc1- InChIKey
HKMHYTCQZFILDE-UHFFFAOYSA-N- Molecular formula
- C12H11NO2
- Average molar mass
- 201.22 g/mol
- Monoisotopic mass
- 201.07897859
Names & identifiers
- Preferred name
- 4-benzyl-1H-pyrrole-3-carboxylic acid
- IUPAC
- 4-benzyl-1H-pyrrole-3-carboxylic acid
- English name
- 4-benzyl-1H-pyrrole-3-carboxylic acid
- Molecular formula
- C12H11NO2
- Molecular weight
- 201.22
Names & synonyms
4-benzyl-1H-pyrrole-3-carboxylic acid79600-80-9RefChem:518453830-588-1starbld0031249EDA60080AKOS034082999EN300-716402Z29017662871H-Pyrrole-3-carboxylic acid, 4-(phenylmethyl)-
Database identifiers
- CAS
79600-80-9- PubChem CID
- 19086477
- EC Number
- 830-588-1
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Boiling point
- 396.3 · 396.3±27.0 °C(Predicted)
- Density
- 1.26 · 1.260±0.06 g/cm3(Predicted)
- pka
- 5.35 · 5.35±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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-H335-H319
- 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
Suppliers2 total
A2B Chem LLC[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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