Benzenepropanoyl chloride
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Basic information
- CAS
645-45-4- Standard SMILES
O=C(Cl)CCc1ccccc1- InChIKey
MFEILWXBDBCWKF-UHFFFAOYSA-N- Molecular formula
- C9H9ClO
- Average molar mass
- 168.62 g/mol
- Monoisotopic mass
- 168.03419259
Names & identifiers
- Preferred name
- Benzenepropanoyl chloride
- IUPAC
- 3-phenylpropanoyl chloride
- English name
- Hydrocinnamoyl chloride
- Molecular formula
- C9H9ClO
- Molecular weight
- 168.62
Names & synonyms
3-Phenylpropanoyl chlorideHydrocinnamoyl chloride3-Phenylpropionyl chlorideBenzenepropanoyl chloride3-Phenylpropionic acid chlorideAI3-18968EINECS 211-443-6BRN 0742586CCRIS 8627DTXSID4060947MFEILWXBDBCWKF-UHFFFAOYSA-4-09-00-01762 (Beilstein Handbook Reference)
Show more names
HCCHYDROCINNAMONYL CHLORIDEHLD5FAM126ASKL1316DRCTNNB1AHydrocinnamoyl
RefChem:117709DTXCID8044331211-443-6InChI=1/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2MFEILWXBDBCWKF-UHFFFAOYSA-N645-45-4Dihydrocinnamoyl chlorideHydrocinnamoylchloride
Database identifiers
- CAS
645-45-4- PubChem CID
- 64801
- DTXSID
DTXSID4060947- UNII
- 69V26X8SZE
- EC Number
- 211-443-6
- Nikkaji
- J94.897G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 128
Physicochemical properties
- Melting point
- 7 · −7-−5 °C(lit.)
- Boiling point
- 107 °C11 · 107 °C11 mm Hg(lit.)
- Density
- 1.135 g/mL · 1.135 g/mL at 25 °C(lit.)
- vapor pressure
- 6.893 Pa · 6.893Pa at 25℃
- refractive index
- 20 · n20/D 1.5265(lit.)
- Flash point
- 227 °F · 227 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- Chloroform (Slightly)
- form
- Liquid
- color
- deep greenish-yellow
- Water Solubility
- Soluble in water (reacts), and ether.
- Sensitive
- Moisture Sensitive
- BRN
- 742586 · 742586
- InChI
- 1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
- InChIKey
- MFEILWXBDBCWKF-UHFFFAOYSA-N
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
H314 (98%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzenepropanoyl chloride
Status: Cease Manufacture Update: 07-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17632
3-Phenylpropionyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzenepropanoyl chloride: Human health tier I assessment
Hazard Classes and CategoriesSkin Corr. 1B (98%)
Safety data
- F
- 10-21
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MW5652395
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29163900
- risk_code
- 20-34-29-14
- Signal word
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenepropanoyl chloride: ACTIVE
Applications
Uses3-Phenylpropionyl Chloride is a derivative of phenylpropionic acid used in the preparation of a wide range of pharmaceutical compounds such as antivirals and antitumor agents.
UsesHydrocinnamoyl chloride has been used in:enantioselective synthesis of the antifouling agent, (+)-maculalactone Asynthesis of hydrocinnamoyl-farnesyl-L-cysteine methyl ester
UsesHydrocinnamoyl chloride is a derivative of phenylpropionic acid used in the preparation of a wide range of pharmaceutical compounds such as antivirals and antitumor agents.
General DescriptionReduction of hydrocinnamoyl chloride at mercury cathodes in acetonitrile containing tetraalkylammonium perchlorates has been investigated by cyclic voltammetry.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
465 records
Compound notes
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