Basic information
- CAS
2687-12-9- Standard SMILES
ClCC=Cc1ccccc1- InChIKey
IWTYTFSSTWXZFU-UHFFFAOYSA-N- Molecular formula
- C9H9Cl
- Average molar mass
- 152.62 g/mol
- Monoisotopic mass
- 152.03927797
Names & identifiers
- Preferred name
- Benzene, (3-chloro-1-propenyl)-
- IUPAC
- 3-chloroprop-1-enylbenzene
- English name
- Cinnamyl chloride
- Molecular formula
- C9H9Cl
- Molecular weight
- 152.62
Names & synonyms
Benzene, (3-chloro-1-propenyl)-RefChem:5621183-chloroprop-1-enylbenzene(Chloromethyl)styreneChloromethylstyrene(3-Chloropropenyl)benzene3-Phenyl-2-propenyl chloride(3-Chloroprop-1-enyl)benzene3-Chloro-1-phenyl-1-propeneDapoxetine Impurity 75EINECS 220-246-43-Phenylallyl chloride
Show more names
AKOS 371Cinnamyl chlorideAKOS BBS-00003853Cinnamylchloride,95%β-ChloromethylstyleneCinnamyl chloride 95%β-Chloromethylstyreneb-Chloromethylstyrener-Chloropropenylbenzene
AI3-01855SCHEMBL15852(3-chloro-1-propenyl)benzene1-chloro-3-phenyl-2-propeneSCHEMBL2311225SCHEMBL3713876SCHEMBL8863221DTXSID6062591
Database identifiers
- CAS
2687-12-9- PubChem CID
- 94242
- DTXSID
DTXSID6062591- EC Number
- 220-246-4
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 101
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- -19 °C · -19 °C (lit.)
- Boiling point
- 108 °C/12 · 108 °C/12 mmHg (lit.)
- Density
- 1.096 g/mL · 1.096 g/mL at 25 °C (lit.)
- vapor pressure
- 2 Pa · 2Pa at 20℃
- refractive index
- 20 · n20/D 1.584(lit.)
- Flash point
- 175 °F · 175 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- color
- Yellow to yellow-brown
- Water Solubility
- 0.2 g/L · 0.2 g/L (20 ºC)
- Sensitive
- Lachrymatory
- BRN
- 741974 · 741974
- InChI
- 1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2/b7-4+
- InChIKey
- IWTYTFSSTWXZFU-QPJJXVBHSA-N
- SMILES
- ClC\C=C\c1ccccc1
- LogP
- 3.3 · 3.3
- CAS DataBase Reference
- 2687 · 2687-12-9(CAS DataBase Reference)
- FDA UNII
- 2 I1ADL56TX · 2I1ADL56TX
- NIST Chemistry Reference
- Benzene, (3-chloro-1-propenyl)-(2687-12-9)
- EPA Substance Registry System
- Benzene, (3-chloro-1-propenyl)- (2687-12-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 315 · H315-H317-H341-H361d-H373
- Precautionary statements
- 202 · P202-P260-P264-P280-P302+P352-P308+P313
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- T+,C
- Risk Statements
- 22 · 22-26-34-43-36
- Safety Statements
- 26 · 26-28-36/37/39-45-28A-23-27
- RIDADR
- 1760 · UN 1760 8/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 919905 · CZ0919905
- Hazard Note
- Corrosive/Lachrymatory
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29039990 · 29039990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Repr · Muta. 2Repr. 2Skin Irrit. 2Skin Sens. 1BSTOT RE 2
- Toxicity
- 50 · rat,LC50,inhalation,29mg/m3/4H (29mg/m3),BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION,Toksikologicheskii Vestnik. Vol. (4), Pg. 30, 1997.
- REACH Registrations
- Active
- 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
Danger
H302 (80.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P320, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzene, (3-chloro-1-propenyl)-
Status: Active Update: 25-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24361
Benzene, (3-chloro-1-propenyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (80.8%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CZ0919905
- ridadr
- UN 1760 8/PG 2
- hs_code
- 29039990
- Toxicity
- rat,LC50,inhalation,29mg/m3/4H (29mg/m3),BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION,Toksikologicheskii Vestnik. Vol. (4), Pg. 30, 1997.
- risk_code
- 22-26-34-43-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- T+,C
- hazard_note
- Corrosive/Lachrymatory
- safety_code
- 26-28-36/37/39-45-28A-23-27
- hazard_class
- 8
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H315-H317-H341-H361d-H373
- 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
- Active
- Hazard Classifications
- Muta. 2Repr. 2Skin Irrit. 2Skin Sens. 1BSTOT RE 2
- Precautionary statements
- P202-P260-P264-P280-P302+P352-P308+P313
Chemistry & industry
Applications
UsesCinnamyl chloride is used in the enantioselective total synthesis of helioporins C and E, bioactive marine diterpenes.
General DescriptionCinnamyl chloride reacts regioselectively with aryl and alkenylgold(I) phosphanes in the presence of palladium catalyst in THF to afford the α-substitution product.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
107 records
Compound notes
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