Basic information
- CAS
2019-34-3- Standard SMILES
O=C(O)CCc1ccc(Cl)cc1- InChIKey
BBSLOKZINKEUCR-UHFFFAOYSA-N- Molecular formula
- C9H9ClO2
- Average molar mass
- 184.62 g/mol
- Monoisotopic mass
- 184.02910721
Names & identifiers
- Preferred name
- beta-(p-Chlorophenyl)propionic acid
- IUPAC
- 3-(4-chlorophenyl)propanoic acid
- English name
- 3-(4-Chlorophenyl)propanoic acid
- Molecular formula
- C9H9ClO2
- Molecular weight
- 184.62
Names & synonyms
3-(4-Chlorophenyl)propanoic acid2019-34-3Benzenepropanoic acid, 4-chloro-4-Chlorobenzenepropanoic acidp-Chlorohydrocinnamic acidEU6X3MW040BETA-(P-CHLOROPHENYL)PROPIONIC ACID3-(p-chlorophenyl)propionic acidDTXSID901740223-(P-CHLOROPHENYL)PROPANOIC ACIDPITOLISANT METABOLITE BP1.3473BP1.3473
Show more names
3-(4-ChLAKOS B029582AKOS BBS-00007940RARECHEM AL BO 0922TIMTEC-BB SBB010179OTAVA-BB BB7018930011Pitolisant Impurity 38ASINEX-REAG BAS 13482298
.BETA.-(P-CHLOROPHENYL)PROPIONIC ACIDRefChem:567101DTXCID5096513628-011-13-(4-Chlorophenyl)propionic acidMFCD000165554-chlorophenylpropionic acid3-(4-chlorophenyl)-propionic acid
Database identifiers
- CAS
2019-34-3- PubChem CID
- 123137
- DTXSID
DTXSID90174022- ChEMBL
CHEMBL3819037- UNII
- EU6X3MW040
- EC Number
- 628-011-1
- Nikkaji
- J136.392A
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 127 · 127-131 °C (lit.)
- Boiling point
- 263.86 °C · 263.86°C (rough estimate)
- Density
- 1.1989 · 1.1989 (rough estimate)
- refractive index
- 1.5242 · 1.5242 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.61 · 4.61(at 25℃)
- form
- solid
- color
- White to off white
- InChI
- InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
- InChIKey
- BBSLOKZINKEUCR-UHFFFAOYSA-N
- SMILES
- C1(CCC(O)=O)=CC=C(Cl)C=C1
- CAS DataBase Reference
- 2019 · 2019-34-3(CAS DataBase Reference)
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
Danger
H302 (87.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (87.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- hs_code
- 29163990
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
- P280-P301+P312+P330-P305+P351+P338+P310
Chemistry & industry
Applications
Uses3-(4-Chlorophenyl)propanoic acid is an intermediate of the herbicide methylphenidate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
Related reactions
44 records
Compound notes
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