Basic information
- Standard SMILES
CC(C)(C)c1ccc(C(=O)Cl)cc1- InChIKey
WNLMYNASWOULQY-UHFFFAOYSA-N- Molecular formula
- C11H13ClO
- Average molar mass
- 196.67 g/mol
- Monoisotopic mass
- 196.06549272
Names & identifiers
- Preferred name
- 4-tert-Butylbenzoyl chloride
- IUPAC
- 4-tert-butylbenzoyl chloride
- English name
- 4-tert-Butylbenzoyl chloride
- Molecular formula
- C11H13ClO
- Molecular weight
- 196.67
Names & synonyms
4-tert-Butylbenzoyl chloride1710-98-1Benzoyl chloride, 4-(1,1-dimethylethyl)-4-tert-Butylbenzoylchloridep-tert-Butylbenzoyl chlorideMFCD000006954-Tert-ButYl-Benzoyl Chloridep-t-butylbenzoyl chloride4-(tert-butyl)benzoyl chlorideBenzoyl chloride,4-(1,1-dimethylethyl)-4-tert-Butylbenzoic acid chlorideEINECS 216-973-1
Show more names
SKL12794-tert-Butylbenzoylbutylbenzoylchloride4-TERT-BTUYLBENZOYLCHLORIDEBenzoylchloride,p-tert-butyl-4-tert-Butylbenzoyl chloride 98%
4-t-butylbenzoyl chloride4-tertbutylbenzoyl chloride4-t-butyl-benzoyl chloridep-tert.butylbenzoyl chlorideJP27WES49W4-(t-butyl)benzoyl chlorideSCHEMBL38841p-tert.-butylbenzoyl chloride
Database identifiers
- CAS
1710-98-1- PubChem CID
- 74372
- DTXSID
DTXSID0061903- UNII
- JP27WES49W
- EC Number
- 216-973-1
- Nikkaji
- J60.345G
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 185
Experimental & physicochemical properties
Chemical ClassesToxic Gases & Vapors -> Acid Halides
SpringerMaterials PropertiesChemical shift
Physical DescriptionClear very slightly yellow liquid; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 177.5 · 177.5-179 °C(Solv: ligroine (8032-32-4); dichloromethane (75-09-2))
- Boiling point
- 135 °C20 · 135 °C20 mm Hg(lit.)
- Density
- 1.007 g/mL · 1.007 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.536(lit.)
- Flash point
- 190 °F · 190 °F
- storage temp.
- 30 °C · Store below +30°C.
- form
- Liquid
- color
- Clear colorless to very slightly yellow
- Water Solubility
- Reacts with water.
- Sensitive
- Moisture Sensitive
- BRN
- 775793 · 775793
- InChI
- 1S/C11H13ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3
- InChIKey
- WNLMYNASWOULQY-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1ccc(cc1)C(Cl)=O
- CAS DataBase Reference
- 1710 · 1710-98-1(CAS DataBase Reference)
- FDA UNII
- 27 WES49W · JP27WES49W
- NIST Chemistry Reference
- 4 · Benzoyl chloride, 4-(1,1-dimethylethyl)-(1710-98-1)
- EPA Substance Registry System
- 4 · Benzoyl chloride, 4-(1,1-dimethylethyl)- (1710-98-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C
- Risk Statements
- 34 · 34-37
- Safety Statements
- 26 · 26-36/37/39-45-24/25
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
- F
- 9 · 9-21
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29163900 · 29163900
- 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, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazards Summary
Reacts with water evolving hydrogen chloride; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion, inhalation, and skin absorption; [Acros Organics MSDS] See 4-Chlorobenzoyl chloride.
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- F
- 9-21
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29163900
- risk_code
- 34-37
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45-24/25
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- 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
- P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoyl chloride, 4-(1,1-dimethylethyl)-: INACTIVE
Applications
Uses4-tert-Butylbenzoyl chloride is used as a reactant in the preparation of multi-branched structures based on triphenylamine for enhanced two-photon absorption.
General DescriptionAlCl3 promoted Friedel-Crafts acylation of 4-tert-butylbenzoyl chloride with mesitylene was investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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