4-Bromo-2-tert-butylphenol
Basic information
- CAS
10323-39-4- Standard SMILES
CC(C)(C)c1cc(Br)ccc1O- InChIKey
IKMJSWBFODAWTC-UHFFFAOYSA-N- Molecular formula
- C10H13BrO
- Average molar mass
- 229.11 g/mol
- Monoisotopic mass
- 228.01498
Names & identifiers
- Preferred name
- 4-Bromo-2-tert-butylphenol
- IUPAC
- 4-bromo-2-tert-butylphenol
- English name
- 4-Bromo-2-tert-butylphenol
- Molecular formula
- C10H13BrO
- Molecular weight
- 229.11
Names & synonyms
4-Bromo-2-tert-butylphenolRefChem:519798806-942-610323-39-44-Bromo-2-(tert-butyl)phenol2-tert-butyl-4-bromophenolPhenol, 4-bromo-2-(1,1-dimethylethyl)-MFCD001926454-Bromo-2-t-butylphenol4-Bromo-2-t-butyl phenol4-Bromo-2-tert-butyl-phenolDTXSID60145704
Show more names
NSC 983264-Bromo-2-tert-butylphenol >4-Bromo-2-tert-butylphenolPhenol,4-broMo-2-(1,1-diMethylethyl)-
3-tert-butyl-4-hydroxybromobenzeneMB00881SY008171EN300-141690Z1269183272Phenol, 4-bromo-2-tert-butyl-NSC983264-Bromo-2-(1,1-dimethylethyl)phenol
Database identifiers
- CAS
10323-39-4- PubChem CID
- 97068
- DTXSID
DTXSID60145704- EC Number
- 806-942-6
- Nikkaji
- J801.795F
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 150
Physicochemical properties
- Boiling point
- 128 · 128-130℃ (6 Torr)
- Density
- 1.341 · 1.341±0.06 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.559 to · 1.5590 to 1.5630
- Flash point
- 105.9 · 105.9±21.8℃
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- clear liquid
- pka
- 10.77 · 10.77±0.18(Predicted)
- color
- Colorless to Light yellow
- InChI
- InChI=1S/C10H13BrO/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,12H,1-3H3
- InChIKey
- IKMJSWBFODAWTC-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=C(Br)C=C1C(C)(C)C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 260 · P260-P280-P301+P312
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
Warning
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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 (100%)
Safety data
- hs_code
- 2908990000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P260-P280-P301+P312
Related reactions
54 records
Compound notes
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