2-Bromo-4-tert-butylbenzoic acid

HCID 236352CAS 6332-96-3

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)c1ccc(C(=O)O)c(Br)c1
InChIKey: ZLTIYXKXOZKGDG-UHFFFAOYSA-N
Molecular formula: C11H13BrO2
Average molar mass: 257.12 g/mol
Monoisotopic mass: 256.00989

Names & identifiers

Preferred name: 2-Bromo-4-tert-butylbenzoic acid
IUPAC: 2-bromo-4-tert-butylbenzoic acid
English name: 2-BROMO-4-TERT-BUTYLBENZOIC ACID
Molecular formula: C11H13BrO2
Molecular weight: 257.12

Names & synonyms

2-bromo-4-tert-butylbenzoic acidRefChem:466627807-235-52-Bromo-4-(tert-butyl)benzoic acid6332-96-32-bromo-4-tert-butyl-benzoic acidMFCD11040238NSC38779SCHEMBL2346964DTXSID802847404-tert-butyl-2-bromobenzoic acidZLTIYXKXOZKGDG-UHFFFAOYSA-N

Show more names

NSC 387792-bromo-4-(trt-butyl)bnzoic acid(2E)-3-(5-methyl-51-furyl)acrylic acid2-Bromo-4-(1,1-dimethylethyl)-benzoic acidBenzoic acid, 2-bromo-4-(1,1-dimethylethyl)-tert-butyl 3-allyl-3-hydroxyazetidine-85-carboxylate

2-Bromo-4-(tert-butyl)benzoicacidNSC-38779AKOS016005667SY046899DB-094925CS-0105339F228778

Database identifiers

CAS: 6332-96-3
PubChem CID: 236352
DTXSID: DTXSID80284740
EC Number: 807-235-5

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 220

Physicochemical properties

Boiling point: 310.6 · 310.6±35.0 °C(Predicted)
Density: 1.391 · 1.391±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.05 · 3.05±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312