Basic information
- CAS
4830-93-7- Standard SMILES
ClCCCCc1ccccc1- InChIKey
FLLZCZIHURYEQP-UHFFFAOYSA-N- Molecular formula
- C10H13Cl
- Average molar mass
- 168.66 g/mol
- Monoisotopic mass
- 168.0705781
Names & identifiers
- Preferred name
- (4-Chlorobutyl)benzene
- IUPAC
- 4-chlorobutylbenzene
- English name
- 1-Chloro-4-phenylbutane
- Molecular formula
- C10H13Cl
- Molecular weight
- 168.66
Names & synonyms
(4-Chlorobutyl)benzene1-Chloro-4-phenylbutane4-Phenylbutyl chlorideBenzene, (4-chlorobutyl)-EINECS 225-408-84-Phenyl-n-butyl chlorideDTXSID20197486RefChem:69470DTXCID30119977225-408-8FLLZCZIHURYEQP-UHFFFAOYSA-N4830-93-7
Show more names
4-PhenylbutylChloride>1-(4-chlorobutyl)benzene4-PHENYL-N-BUTYLCHLORIDE1-CHLORO-4-TERT-BUTYL BENZENE1-Chloro-4-phenylbutane, 95+%
4-chlorobutylbenzeneMFCD00037117phenylbutylchloride1-Chloro4-phenylbutane4-phenyl-1-chlorobutane3S6FMP9C4G1-Chloro-4-phenylbutane,97%SCHEMBL1271432
Database identifiers
- CAS
4830-93-7- PubChem CID
- 78543
- DTXSID
DTXSID20197486- UNII
- 3S6FMP9C4G
- EC Number
- 225-408-8
- Nikkaji
- J262.482F
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 84.9
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- 36 °C · 36°C (estimate)
- Boiling point
- 98 · 98-102 °C/6 mmHg (lit.)
- Density
- 1.026 g/mL · 1.026 g/mL at 25 °C (lit.)
- refractive index
- 1.517 · 1.517-1.519
- Flash point
- 104 °C · 104 °C
- storage temp.
- Store at room temperature
- form
- clear liquid
- color
- Colorless to Almost colorless
- BRN
- 2042123 · 2042123
- InChI
- InChI=1S/C10H13Cl/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
- InChIKey
- FLLZCZIHURYEQP-UHFFFAOYSA-N
- SMILES
- C1(CCCCCl)=CC=CC=C1
- CAS DataBase Reference
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29036990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-36-26
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses1-Chloro-4-phenylbutane may be used for the synthesis of 4-(2,4-dinitrophenyl)butan-1-amine. It was used in the synthesis of 1-phenylbutyl-4-phenylpiperidine-4-carbonitrile oxalate.It may be used in the preparation of tetralin via cyclialkylation with aluminum chloride and ferric chloride.
General Description1-Chloro-4-phenylbutane can be synthesized by reacting 4-phenylbutan-1-ol with POCl3 and pyridine.
Upstream & downstream products
Upstream raw materials
Related reactions
39 records
Compound notes
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