3-(3-Chlorophenyl)prop-2-enoic acid
Basic information
- CAS
1866-38-2- Standard SMILES
O=C(O)C=Cc1cccc(Cl)c1- InChIKey
FFKGOJWPSXRALK-UHFFFAOYSA-N- Molecular formula
- C9H7ClO2
- Average molar mass
- 182.6 g/mol
- Monoisotopic mass
- 182.01345714
Names & identifiers
- Preferred name
- 3-(3-Chlorophenyl)prop-2-enoic acid
- IUPAC
- 3-(3-chlorophenyl)prop-2-enoic acid
- English name
- 3-Chlorocinnamic acid
- Molecular formula
- C9H7ClO2
- Molecular weight
- 182.6
Names & synonyms
MFCD000043843-(3-chlorophenyl)prop-2-enoic acid3-Chlorocinnamicacid3-CHLORO-CINNAMIC ACIDSCHEMBL79592SCHEMBL1510069SCHEMBL15103673-(3-chlorophenyl) acrylic acidFFKGOJWPSXRALK-UHFFFAOYSA-NAKOS025243289AB003703-(3-chlorophenyl) prop-2-enoic acid
Show more names
(E)-3-(3-CHLOROPHENYL)ACRYLIC ACID3-(3-Chlorophenyl)acrylic acidAURORA 22720AKOS BBS-00006453RARECHEM BK HC T3203-Chlorociamic acid3-Chlorocinamic acidM-CHLOROCINNAMIC ACID3-Chlorocinnamic acid3-ChlorocinnamicAcid>
trans-3-(3-Chlorophenyl)propenoic acidSY003741DB-044611
Database identifiers
- CAS
1866-38-2- PubChem CID
- 74631
- DTXSID
DTXSID1075147- ChEMBL
CHEMBL1771752
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Melting point
- 161 · 161-164 °C(lit.)
- Boiling point
- 326.2 · 326.2±25.0 °C(Predicted)
- Density
- 1.332 · 1.332±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 4.29 · 4.29(at 25℃)
- color
- White to Almost white
- BRN
- 2207378 · 2207378
- CAS DataBase Reference
- 1866 · 1866-38-2(CAS DataBase Reference)
- NIST Chemistry Reference
- m-Chlorocinnamic acid(1866-38-2)
- EPA Substance Registry System
- 2 · 2-Propenoic acid, 3-(3-chlorophenyl)- (1866-38-2)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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
- 3
- tsca
- TSCA listed
- hs_code
- 29163990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 22-24/25-36-26-37
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses3-Chlorocinnamic acid is used in organic synthesis, serving as a raw material for the production of 5-chloroindanone, and is also an intermediate in pharmaceuticals and pesticides.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
46 records
Compound notes
Loading…