2-Bromo-4-tert-butylbenzoic acid
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Basic information
- CAS
6332-96-3- 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 propertiesFilling in
- XLogP
- 4.8
- Topological polar surface area
- 37.3 Ų
- 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
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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%)
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
Related reactions
6 records
Compound notes
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