3-(3-Chlorophenyl)-2-propynoic acid
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Basic information
- CAS
7396-28-3- Standard SMILES
O=C(O)C#Cc1cccc(Cl)c1- InChIKey
FRTZPNZKFMZQDR-UHFFFAOYSA-N- Molecular formula
- C9H5ClO2
- Average molar mass
- 180.59 g/mol
- Monoisotopic mass
- 179.9978071
Names & identifiers
- Preferred name
- 3-(3-Chlorophenyl)-2-propynoic acid
- IUPAC
- 3-(3-chlorophenyl)prop-2-ynoic acid
- English name
- 3-(3-Chlorophenyl)prop-2-ynoic acid
- Molecular formula
- C9H5ClO2
- Molecular weight
- 180.59
Names & synonyms
7396-28-33-(3-Chlorophenyl)propiolic acid3-(3-CHLOROPHENYL)-2-PROPYNOIC ACID2-Propynoic acid, 3-(3-chlorophenyl)-Propiolic acid, (m-chlorophenyl)-HSDB 2674Propynoic acid, (3-chlorophenyl)-UNII-2N265Q95PV2N265Q95PVNSC 408175NSC-408175DTXSID90224692
Show more names
(3-Chlorophenyl)propiolic acid(3-Chloro-phenyl)-propynoic acid3-(3-Chlorophenyl)prop-2-ynoic acid
3-(3-CHLOROPHENYL)-2-PROPYNOIC ACID [HSDB]RefChem:92305Propiolic acid, (mchlorophenyl)Propynoic acid, (3chlorophenyl)DTXCID201471832Propynoic acid, 3(3chlorophenyl)Propiolic acid, (m-chlorophenyl)-(8CI)2-Propynoic acid, 3-(3-chlorophenyl)-(9CI)
Database identifiers
- CAS
7396-28-3- PubChem CID
- 23879
- DTXSID
DTXSID90224692- UNII
- 2N265Q95PV
- EC Number
- 995-435-4
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 235
Experimental & physicochemical properties
Color/FormCRYSTALS FROM ACETIC ACID & BENZENE-PETROLEUM ETHER
SolubilityINSOL IN WATER; SOL IN HOT BENZENE, ACETIC ACID
Melting Point144.3-145.1 °C
Physical DescriptionSolid; [HSDB]
Physicochemical properties
- Melting point
- 144.3 · 144.3-145.1 °C
- Boiling point
- 89 °C · 89 °C(Press: 0.15 Torr)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 2.36 · 2.36±0.10(Predicted)
- Appearance
- White to off-white Solid
- FDA UNII
- 2 N265Q95PV · 2N265Q95PV
- Symbol(GHS)
- 7 · GHS07
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]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
- Hazardous Substances Data
- 7396-28-3(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
UsesTested for plant growth inhibition; Not commercially produced in the US; [HSDB]
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
General Manufacturing InformationTESTED FOR PLANT GROWTH INHIBITION.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
8 records
Compound notes
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