2-Bromo-4-tert-butylphenol

HCID 75147CAS 2198-66-5

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)c1ccc(O)c(Br)c1
InChIKey: FFRLMQPMGIMHHQ-UHFFFAOYSA-N
Molecular formula: C10H13BrO
Average molar mass: 229.11 g/mol
Monoisotopic mass: 228.01497714

Names & identifiers

Preferred name: 2-Bromo-4-tert-butylphenol
IUPAC: 2-bromo-4-tert-butylphenol
English name: 2-Bromo-4-tert-butylphenol
Molecular formula: C10H13BrO
Molecular weight: 229.11

Names & synonyms

2-Bromo-4-tert-butylphenol2198-66-54-tert-Butyl-2-bromophenolPhenol, 2-bromo-4-(1,1-dimethylethyl)-DTXSID00176395EINECS 218-602-9AI3-17311NSC 2360RefChem:85744DTXCID1098886218-602-9FFRLMQPMGIMHHQ-UHFFFAOYSA-N

Show more names

AKOS BBB/3742-Bromo-4-t-butylphenol2-Bromo-4-tert-butylphenol >2-broMo-4-(1,1-diMethylethyl)-

2-Bromo-4-(tert-butyl)phenolMFCD026828912-bromo-4-tert-butyl-phenol2-Bromo-4-tert-butyl phenolNSC-2360AKOS000319631CS-W002958NCI60_001902

Database identifiers

CAS: 2198-66-5
PubChem CID: 75147
DTXSID: DTXSID00176395
ChEMBL: CHEMBL2005775
UNII: N33U2YYQ5G
EC Number: 218-602-9
Nikkaji: J94.966C

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

Melting point: 51 °C · 51°C(lit.)
Boiling point: 113 °C/9mmHg · 113°C/9mmHg(lit.)
Density: 1.341 · 1.341±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
pka: 8.65 · 8.65±0.18(Predicted)
color: Clear Colourless
InChI: InChI=1S/C10H13BrO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3
InChIKey: FFRLMQPMGIMHHQ-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(C(C)(C)C)C=C1Br
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2908190090 · 2908190090
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.

Warning

H302+H312+H332 (25%): 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, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 07-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19557

Hazard Classes and CategoriesAcute Tox. 4 (75%)

Safety data

hs_code: 2908190090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H302+H312+H332-H315-H319
REACH Registrations: Active
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501