Basic information
- Standard SMILES
ClCCCc1ccccc1- InChIKey
XZBXAYCCBFTQHH-UHFFFAOYSA-N- Molecular formula
- C9H11Cl
- Average molar mass
- 154.63 g/mol
- Monoisotopic mass
- 154.05492803
Names & identifiers
- Preferred name
- (3-Chloropropyl)benzene
- IUPAC
- 3-chloropropylbenzene
- English name
- 1-Chloro-3-phenylpropane
- Molecular formula
- C9H11Cl
- Molecular weight
- 154.64
Names & synonyms
1-Chloro-3-phenylpropane(3-CHLOROPROPYL)BENZENE104-52-93-Phenylpropyl chlorideBenzene, (3-chloropropyl)-3-Phenyl-1-chloropropane3-Chloro-1-phenylpropane.gamma.-Chloropropylbenzene.gamma.-Phenylpropyl chlorideE2L2KN77K8AI3-23863EINECS 203-210-2
Show more names
Alverine ImpurityAlverine Impurity A1-Chloro-3-phenylpro3-Penylpropylchloride(3-Chlorpropyl)benzolAlverine EP Impurity A-Chloro-3-phenylpropane1-Choro-3-phenylpropane
NSC 16939NSC-16939DTXSID10146206ALVERINE CITRATE IMPURITY A [EP IMPURITY]gamma-ChloropropylbenzeneALVERINE CITRATE IMPURITY A (EP IMPURITY)gamma-Phenylpropyl chlorideRefChem:400117
Database identifiers
- CAS
104-52-9- PubChem CID
- 7706
- DTXSID
DTXSID10146206- ChEMBL
CHEMBL1234093- UNII
- E2L2KN77K8
- EC Number
- 203-210-2
- Nikkaji
- J100.166C
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 74.8
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
LogP3.55
Physicochemical properties
- Melting point
- -27 °C · -27 °C
- Boiling point
- 219 °C · 219 °C (lit.)
- Density
- 1.08 g/mL · 1.08 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.521(lit.)
- Flash point
- 189 °F · 189 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Light orange to Yellow
- Water Solubility
- SLIGHTLY SOLUBLE
- BRN
- 507635 · 507635
- InChI
- InChI=1S/C9H11Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
- InChIKey
- XZBXAYCCBFTQHH-UHFFFAOYSA-N
- SMILES
- C1(CCCCl)=CC=CC=C1
- CAS DataBase Reference
- 104 · 104-52-9(CAS DataBase Reference)
- FDA UNII
- 2 L2KN77K8 · E2L2KN77K8
- NIST Chemistry Reference
- Benzene, (3-chloropropyl)-(104-52-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H227-H319-H335
- Precautionary statements
- 210 · P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501-P210e-P261-P280a-P305+P351+P338-P405-P501a
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 38 · 38
- Safety Statements
- 23 · 23-28-37
- WGK Germany
- 2 · 2
- HS Code
- 29036990 · 29036990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 · Skin Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 5.7% (3 of 53) of reports.
Warning
H315 (92.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 10-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21056
3-Phenylpropyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (92.5%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- hs_code
- 29036990
- risk_code
- 38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 23-28-37
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H227-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Skin Irrit. 2
- Precautionary statements
- P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501-P210e-P261-P280a-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses1-Chloro-3-phenylpropane is used as alvirin intermediate.
Upstream & downstream products
Downstream products
Suppliers50 total
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Related reactions
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