Basic information
- CAS
53242-68-5- Standard SMILES
O=C(O)c1cc(-n2cccc2)ccc1Cl- InChIKey
HPAOLHCBQKYITR-UHFFFAOYSA-N- Molecular formula
- C11H8ClNO2
- Average molar mass
- 221.64 g/mol
- Monoisotopic mass
- 221.0243562
Names & identifiers
- Preferred name
- 2-chloro-5-(1H-pyrrol-1-yl)benzoic acid
- IUPAC
- 2-chloro-5-pyrrol-1-ylbenzoic acid
- English name
- 2-Chloro-5-pyrrol-1-yl-benzoic acid
- Molecular formula
- C11H8ClNO2
- Molecular weight
- 221.64
Names & synonyms
53242-68-52-chloro-5-(1H-pyrrol-1-yl)benzoic acidRefChem:469167861-748-92-Chloro-5-pyrrol-1-yl-benzoic acidNB-642-chloro-5-pyrrol-1-ylbenzoic acidMFCD030368522-chloro-5-pyrrolylbenzoic acidCambridge id 6500658Benzoic acid, 2-chloro-5-(1H-pyrrol-1-yl)-Oprea1_183081
Show more names
NB 64,NB64TIMTEC-BB SBB011483
Oprea1_826765CHEMBL405828orb1699868SCHEMBL1785215HPAOLHCBQKYITR-UHFFFAOYSA-NGLXC-10317DCA24268EBC-06559
Database identifiers
- CAS
53242-68-5- PubChem CID
- 771122
- ChEMBL
CHEMBL405828- EC Number
- 861-748-9
- Nikkaji
- J1.527.716E
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- form
- solid
- InChI
- 1S/C11H8ClNO2/c12-10-4-3-8(7-9(10)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15)
- InChIKey
- HPAOLHCBQKYITR-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc(ccc1Cl)-n2cccc2
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- Storage Class
- 11 · 11 - Combustible Solids
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
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers4 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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