3,3,3-Tris(4-chlorophenyl)propanoic acid
Basic information
- CAS
2168-06-1- Standard SMILES
O=C(O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1- InChIKey
LHIVWYJOCNGZRI-UHFFFAOYSA-N- Molecular formula
- C21H15Cl3O2
- Average molar mass
- 405.7 g/mol
- Monoisotopic mass
- 404.013763
Names & identifiers
- Preferred name
- 3,3,3-Tris(4-chlorophenyl)propanoic acid
- IUPAC
- 3,3,3-tris(4-chlorophenyl)propanoic acid
- English name
- 3,3,3-Tris(4-chlorophenyl)propionic acid
- Molecular formula
- C21H15Cl3O2
- Molecular weight
- 405.7
Names & synonyms
2168-06-13,3,3-Tris(4-chlorophenyl)propanoic acid3,3,3-Tris(p-chlorophenyl)propionic acidLD3SB44ZHSLHIVWYJOCNGZRI-UHFFFAOYSA-DTXSID30176065EINECS 218-509-3Benzenepropanoic acid, 4-chloro-.beta.,.beta.-bis(4-chlorophenyl)-4-CHLORO-.BETA.,.BETA.-BIS(4-CHLOROPHENYL)BENZENEPROPANOIC ACIDRefChem:485101DTXCID00985564-CHLORO-BETA,BETA-BIS(4-CHLOROPHENYL)BENZENEPROPANOIC ACID
Show more names
RARECHEM AL BO 12633,3,3-Tris-(4-Chlorophenyl)-Pr3,3,3-tri-(4-Chlorophenyl)propionicacid3,3,3-Tris(4-chlorophenyl)propionis acid3,3,3-tris (p-chlorophenyl) propanoic acid3,5-diphenyl-4,5-dihydro-1H-pyridazin-6-one3,3,3,-Trise-(4-Chlorophenyl)-PropionicAcid
Benzenepropanoic acid, 4-chloro-beta,beta-bis(4-chlorophenyl)-218-509-3InChI=1/C21H15Cl3O2/c22-17-7-1-14(2-8-17)21(13-20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2,(H,25,26)3,3,3-Tris(4-chlorophenyl)propionic acidMFCD00010264CHEMBL201593C21H15Cl3O2UNII-LD3SB44ZHS
Database identifiers
- CAS
2168-06-1- PubChem CID
- 75107
- DTXSID
DTXSID30176065- ChEMBL
CHEMBL201593- UNII
- LD3SB44ZHS
- EC Number
- 218-509-3
- Nikkaji
- J236.457C
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 405
Physicochemical properties
- Melting point
- 190 · 190-193 °C (lit.)
- storage temp.
- Sealed in dry,Room Temperature
- InChI
- 1S/C21H15Cl3O2/c22-17-7-1-14(2-8-17)21(13-20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2,(H,25,26)
- InChIKey
- LHIVWYJOCNGZRI-UHFFFAOYSA-N
- SMILES
- OC(=O)CC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)c3ccc(Cl)cc3
- CAS DataBase Reference
- 2168 · 2168-06-1(CAS DataBase Reference)
- FDA UNII
- 3 SB44ZHS · LD3SB44ZHS
- Comptox DTXSID
- 30176065 · DTXSID30176065
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
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)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2916399090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3,3,3-Tris(4-chlorophenyl)propionic acid was used as a potent inhibitor for Yersinia PTP(protein-tyrosine phosphatase) YopH.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…