Basic information
- CAS
2051-18-5- Standard SMILES
CC(C)c1ccc(CCl)cc1- InChIKey
CYAKWEQUWJAHLW-UHFFFAOYSA-N- Molecular formula
- C10H13Cl
- Average molar mass
- 168.66 g/mol
- Monoisotopic mass
- 168.0705781
Names & identifiers
- Preferred name
- 4-Isopropylbenzyl chloride
- IUPAC
- 1-(chloromethyl)-4-propan-2-ylbenzene
- English name
- 4-Isopropylbenzyl chloride
- Molecular formula
- C10H13Cl
- Molecular weight
- 168.66
Names & synonyms
4-Isopropylbenzyl chloride2051-18-5Benzene, 1-(chloromethyl)-4-(1-methylethyl)-p-Isopropyl benzyl chlorideEINECS 218-114-6NSC 33915DTXSID9062144Benzene, 1-chloromethyl-4-(1-methylethyl)RefChem:99503DTXCID2036324CYAKWEQUWJAHLW-UHFFFAOYSA-N1-(chloromethyl)-4-isopropylbenzene
Show more names
Cuminyl chlorideAKOS BBS-00006741p-(Chloromethyl)cumene(contains ca. 10% o-form)4-Isopropylbenzyl chloride 97%4-Isopropylbenzyl Chloride 1-(CHLOROMETHYL)-4-ISOPROPYLBENZENE
p-Cymene, 7-chloro-p-Isopropylbenzyl chloride7-Chloro-p-cymene1-(chloromethyl)-4-(propan-2-yl)benzene1-(chloromethyl)-4-propan-2-ylbenzene4-IsopropylbenzylchlorideMFCD00018885Benzene, 1-(chloromethyl)-4-(methylethyl)-
Database identifiers
- CAS
2051-18-5- PubChem CID
- 74916
- DTXSID
DTXSID9062144- UNII
- XD5932E3V5
- EC Number
- 218-114-6
- Nikkaji
- J31.731D
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 101
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Boiling point
- 119 °C · 119 °C
- Density
- 1.523 g/mL · 1.5230 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5230(lit.)
- Flash point
- 206 °F · 206 °F
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- BRN
- 907207 · 907207
- InChI
- 1S/C10H13Cl/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3
- InChIKey
- CYAKWEQUWJAHLW-UHFFFAOYSA-N
- SMILES
- CC(C)c1ccc(CCl)cc1
- CAS DataBase Reference
- 2051 · 2051-18-5(CAS DataBase Reference)
- FDA UNII
- 5932 E3V5 · XD5932E3V5
- EPA Substance Registry System
- 4 · 4-Isopropylbenzyl chloride (2051-18-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318-H314
- Precautionary statements
- 309 · P309-P280-P305+P351+P338-P310
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C,Xi
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-27-36/37/39-45
- RIDADR
- 1760 · UN 1760 8/PG 3
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 2903.99 · 2903.99.8001
- HazardClass
- 8 · 8
- PackingGroup
- II
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Corr. 1B
- 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
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzene, 1-(chloromethyl)-4-(1-methylethyl)-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1760 8/PG 3
- hs_code
- 2903.99.8001
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- safety_code
- 26-27-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H318-H314
- 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)
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P309-P280-P305+P351+P338-P310
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-(chloromethyl)-4-(1-methylethyl)-: INACTIVE
Applications
Uses4-Isopropylbenzyl Chloride (CAS# 2051-18-5) can be used to reduce herbicidal damage.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
61 records
Compound notes
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