Benzenepropanoyl chloride (HCID 64801)

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 properties

XLogP: 2.8
Topological polar surface area: 17.1 Å²
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
SMILES: ClC(=O)CCc1ccccc1
LogP: 1.73 · 1.73
CAS DataBase Reference: 645 · 645-45-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 69 V26X8SZE · 69V26X8SZE
NIST Chemistry Reference: Benzenepropanoyl chloride(645-45-4)
EPA Substance Registry System: Benzenepropanoyl chloride (645-45-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 315 · H315-H331-H412
Precautionary statements: 261 · P261-P264-P271-P273-P302+P352-P304+P340+P311
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 20 · 20-34-29-14
Safety Statements: 26 · 26-36/37/39-45-8-30-23
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
RTECS: 5652395 · MW5652395
F: 10 · 10-21
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29163900 · 29163900
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 InhalationAquatic · Acute Tox. 3 InhalationAquatic Chronic 3Skin Irrit. 2
REACH Registrations: Inactive
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

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 · 3 items

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: Danger
Symbol(GHS): GHS06
hazard_code: C
safety_code: 26-36/37/39-45-8-30-23
hazard_class: 8
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: II
Hazard statements: H315-H331-H412
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Inactive
Hazard Classifications: Acute Tox. 3 InhalationAquatic Chronic 3Skin Irrit. 2
Precautionary statements: P261-P264-P271-P273-P302+P352-P304+P340+P311

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenepropanoyl chloride: ACTIVE

Applications · 4 items

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.