4-Bromo-2-tert-butylphenol

HCID 97068CAS 10323-39-4

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)c1cc(Br)ccc1O
InChIKey: IKMJSWBFODAWTC-UHFFFAOYSA-N
Molecular formula: C10H13BrO
Average molar mass: 229.11 g/mol
Monoisotopic mass: 228.01497714

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 Å²
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
HS Code: 2908990000 · 2908990000

Safety & regulation

GHS classification

GHS Classification · 4 items

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.