Benzene, 1-chloro-4-(1,1-dimethylethyl)-
Basic information
- CAS
3972-56-3- Standard SMILES
CC(C)(C)c1ccc(Cl)cc1- InChIKey
XRTANKYQJQXSFP-UHFFFAOYSA-N- Molecular formula
- C10H13Cl
- Average molar mass
- 168.66 g/mol
- Monoisotopic mass
- 168.0705781
Names & identifiers
- Preferred name
- Benzene, 1-chloro-4-(1,1-dimethylethyl)-
- IUPAC
- 1-tert-butyl-4-chlorobenzene
- English name
- 1-tert-Butyl-4-chlorobenzene
- Molecular formula
- C10H13Cl
- Molecular weight
- 168.66
Names & synonyms
3972-56-31-tert-Butyl-4-chlorobenzene1-Chloro-4-(1,1-dimethylethyl)benzene4-tert-Butyl-1-chlorobenzeneBenzene, 1-chloro-4-(1,1-dimethylethyl)-EINECS 223-598-7RefChem:562447223-598-71-(tert-butyl)-4-chlorobenzene4-Chloro-tert-butylbenzene4-tert-Butylchlorobenzene1-tert-butyl-4-chloro-benzene
Show more names
p-(t-Butyl)chlorobenzene4-tert-Butylphenyl chloride5-tert-butyl-2-chlorophenolp-Tert-Butyl-L-ChlorobenzeneP-TERT-BUTYL-1-CHLOROBENZENE
MFCD002363784-tertbutylchlorobenzenep-tert-Butylchlorobenzenep-Chloro-tert-butylbenzene4-tert-Butyl-chlorobenzene1-chloro-4-t-butylbenzeneSCHEMBL197202SCHEMBL3095515
Database identifiers
- CAS
3972-56-3- PubChem CID
- 77594
- DTXSID
DTXSID3063251- EC Number
- 223-598-7
- Nikkaji
- J217.802H
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 115
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 36 °C · 36°C (estimate)
- Boiling point
- 216 °C · 216 °C
- Density
- 1.01 · 1.01
- refractive index
- 1.5123 · 1.5123
- Flash point
- 23 °C · 23 °C
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to lump to clear liquid
- color
- White or Colorless to Yellow
- InChI
- InChI=1S/C10H13Cl/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
- InChIKey
- XRTANKYQJQXSFP-UHFFFAOYSA-N
- SMILES
- C1(Cl)=CC=C(C(C)(C)C)C=C1
- CAS DataBase Reference
- 3972 · 3972-56-3(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.4%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2903998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-chloro-4-(1,1-dimethylethyl)-: INACTIVE
Upstream & downstream products
Downstream products
Related reactions
12 records
Compound notes
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