CAS 99853-21-1 6-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one (HCID 14755364)

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Basic information

CAS: 99853-21-1
Standard SMILES: CC1(C)CC(=O)c2cc(Br)ccc2O1
InChIKey: KMLKUNVLSWKFLA-UHFFFAOYSA-N
Molecular formula: C11H11BrO2
Average molar mass: 255.11 g/mol
Monoisotopic mass: 253.99424169

Names & identifiers

Preferred name: 6-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC: 6-bromo-2,2-dimethyl-3H-chromen-4-one
English name: 6-broMo-2,2-diMethylchroMan-4-one
Molecular formula: C11H11BrO2
Molecular weight: 255.11

Names & synonyms

6-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-oneRefChem:540627995-625-76-Bromo-2,2-dimethylchroman-4-one99853-21-16-Bromo-2,2-dimethyl-4-chromanone6-bromo-2,2-dimethyl-chroman-4-one6-bromo-2,2-dimethyl-3H-chromen-4-oneMFCD120684346-bromo-2,3-dihydro-2,2-dimethylchromen-4-one6-bromo-2,2-diMethyl-2,3-dihydro-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 6-bromo-2,3-dihydro-2,2-dimethyl-

Show more names

6-bromo-2,2-dimethyl-4-dihydrotryptophanorthone6-bromo-2,3-dihydro-2,2-dimethyl-4H-1-Benzopyran-4-one

6-bromo-2,2-dimethyl-2,3-dihydro-4H-chromen-4-oneSCHEMBL1821389DTXSID60563646KMLKUNVLSWKFLA-UHFFFAOYSA-NZDA853212,2-dimethyl-6-bromo-chroman-4-oneAKOS014025488CS-W000684

Database identifiers

CAS: 99853-21-1
PubChem CID: 14755364
DTXSID: DTXSID60563646

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 250

Physicochemical properties

Melting point: 105 · 105-106℃
Boiling point: 332 ℃ · 332℃
Density: 1.429 · 1.429
Flash point: 155 ℃ · 155℃
storage temp.: 2 · 2-8°C
form: solid
Appearance: Off-white to light brown Solid
InChI: 1S/C11H11BrO2/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11/h3-5H,6H2,1-2H3
InChIKey: KMLKUNVLSWKFLA-UHFFFAOYSA-N
SMILES: O=C(C1)C2=CC(Br)=CC=C2OC1(C)C
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 301 · P301+P312+P330
WGK Germany: 3 · WGK 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.