AG002X57

28940-11-6 | 2H-1,5-Benzodioxepin-3(4H)-one, 7-methyl-

AG002X57

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CAS Number	28940-11-6
Catalog Number	AG002X57(AGN-PC-0JLMPE)
Chemical Name	2H-1,5-Benzodioxepin-3(4H)-one, 7-methyl-
EC Number	249-320-4
IUPAC Name	7-methyl-1,5-benzodioxepin-3-one
InChI	InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3
InChI Key	SWUIQEBPZIHZQS-UHFFFAOYSA-N
MDL Number	MFCD07371373
Molecular Formula	C10H10O3
Molecular Weight	178.1846
SMILES	O=C1COC2=CC(C)=CC=C2OC1
UNII	0NQ136C313
Synonyms	calone, 28940-11-6, Watermelon ketone, 7-Methyl-2H-benzo[b][1,4]dioxepin-3(4H)-one, calone, 7-Methyl-1,5-benzodioxepan-3-one, 2H-1,5-Benzodioxepin-3(4H)-one, 7-methyl-, 7-methyl-3,4-dihydro-2H-1,5-benzdioxepine-3-one, 7-Methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one, UNII-0NQ136C313, Calone 1951, 0NQ136C313, 7-Methyl-2H-1,5-benzodioxepin-3(4H)-one, W-107019, methyl benzodioxepinone, WatermelonKetone, MFCD07371373, EINECS 249-320-4, 7-Methyl-2H-benzo-1,5-dioxepin-3(4H)-one, Methylbenzodioxepinone, AC1Q6EUE, ACMC-209h5q, AC1L3Q3B, DSSTox_CID_27165, DSSTox_RID_82166, DSSTox_GSID_47165, KSC911G8H, SCHEMBL235690, SCHEMBL7548849, Jsp005524, CHEMBL3187905, DTXSID0047165, CTK8B1383, SWUIQEBPZIHZQS-UHFFFAOYSA-N, 7-methyl-1,5-benzodioxepin-3-one, ACT05554, ZINC6071319, Tox21_302683, ANW-26508, CW-003, FCH836127, AKOS006281873, CS-W017338, HY-W016622, RL02990, TRA0059443, KS-0000101G, NCGC00256771-01, AC-24401, AJ-55639, AK-34543, AS-33333, CJ-12878, SC-18717, SY037154, AX8011840, CAS-28940-11-6, RT-004349, ST2406581, A6348, AM20040104, FT-0600789, M2045, MFCD07371373 (97%), 7-methyl-2h -benzo-1,5-dioxepin-3(4h)-one, 940M116, C-06379, 7-methyl-3,4-dihydro-2h-1,5-benzodioxepine-3-one, I14-1617, 7,7-Methyl-3,4-dihydro-2H-1,5-benzdioxepine-3-one, 7-Methyl-2H-1,5-benzodioxepin-3(4H)-one, analytical standard, 7-Methyl-3,4-dihydro-2H-1,5-benzdioxepine-3-one, AldrichCPR, C10H10O3, 4'-fluoro-3'-methylacetophenone, AR-1I1661, CID120101, C10-H10-O3, 1-(4-Fluoro-3-methyl-phenyl)-ethanone, 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-nitro-5-phenyl-, 7 - methyl - 2H - benzo - 1,5 - dioxepin - 3(4H) - one, 369-32-4,

Complexity	202
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	178.063g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	178.187g/mol
Monoisotopic Mass	178.063g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	35.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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