CAS 4833-99-2 Butanoic acid, 4-bromo-2,2-dimethyl-, methyl ester (HCID 14928877)

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Basic information

CAS: 4833-99-2
Standard SMILES: COC(=O)C(C)(C)CCBr
InChIKey: LSEMRAPWMAYTFA-UHFFFAOYSA-N
Molecular formula: C7H13BrO2
Average molar mass: 209.08 g/mol
Monoisotopic mass: 208.00989

Names & identifiers

Preferred name: Butanoic acid, 4-bromo-2,2-dimethyl-, methyl ester
IUPAC: methyl 4-bromo-2,2-dimethylbutanoate
English name: Methyl 4-bromo-2,2-dimethylbutanoate
Molecular formula: C7H13BrO2
Molecular weight: 209.08

Names & synonyms

Methyl 4-bromo-2,2-dimethylbutanoate4833-99-2Butanoic acid, 4-bromo-2,2-dimethyl-, methyl esterDTXSID101228785RefChem:571549DTXCID001660021823-093-7Methyl 4-bromo-2,2-dimethyl-butanoateMFCD204839894-Bromo-2,2-dimethyl-butyric acid methyl esterSCHEMBL1661232LSEMRAPWMAYTFA-UHFFFAOYSA-N

Show more names

methyl 4-bromo-2,2dimethylbutyratemethyl 4-bromo-2,2-dimethylbutyrateMethyl4-bromo-2,2-dimethylbutanoateAKOS017343508AT23329FM176921SY139078DB-125250

Database identifiers

CAS: 4833-99-2
PubChem CID: 14928877
DTXSID: DTXSID101228785
EC Number: 823-093-7

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 121

Physicochemical properties

Boiling point: 79 · 79-81 °C(Press: 9 Torr)
Density: 1.3 · 1.300±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315-H302
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H319-H315-H302
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501