Basic information
- CAS
69199-63-9- Standard SMILES
O=C(O)c1cc(Cl)ccc1Oc1ccccc1- InChIKey
PEVYICBKWQEJNR-UHFFFAOYSA-N- Molecular formula
- C13H9ClO3
- Average molar mass
- 248.66 g/mol
- Monoisotopic mass
- 248.0240218
Names & identifiers
- Preferred name
- Benzoic acid, 5-chloro-2-phenoxy-
- IUPAC
- 5-chloro-2-phenoxybenzoic acid
- English name
- Benzoic acid, 5-chloro-2-phenoxy-
- Molecular formula
- C13H9ClO3
- Molecular weight
- 248.66
Names & synonyms
5-Chloro-2-phenoxybenzoic acid69199-63-9Benzoic acid, 5-chloro-2-phenoxy-MFCD162807505-chloro-2-phenoxy-benzoic AcidSCHEMBL22891351DTXSID50470512AKOS010873878A1-05442
Database identifiers
- CAS
69199-63-9- PubChem CID
- 11680371
- DTXSID
DTXSID50470512
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 263
Physicochemical properties
- form
- solid
- InChI
- 1S/C13H9ClO3/c14-9-6-7-12(11(8-9)13(15)16)17-10-4-2-1-3-5-10/h1-8H,(H,15,16)
- InChIKey
- PEVYICBKWQEJNR-UHFFFAOYSA-N
- SMILES
- ClC1=CC(C(O)=O)=C(OC2=CC=CC=C2)C=C1
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H413
- Precautionary statements
- 273 · P273-P302+P352-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Eye · Aquatic Chronic 4Eye Irrit. 2Skin Irrit. 2
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H413
- Hazard Classifications
- Aquatic Chronic 4Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P273-P302+P352-P305+P351+P338
Chemistry & industry
Suppliers3 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [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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