AG0062V7

70918-54-6 | (S)-1,4-Benzodioxane-2-carboxylic acid

AG0062V7

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CAS Number	70918-54-6
Catalog Number	AG0062V7(AGN-PC-0OGY2I)
Chemical Name	(S)-1,4-Benzodioxane-2-carboxylic acid
IUPAC Name	(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
InChI	InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1
InChI Key	HMBHAQMOBKLWRX-QMMMGPOBSA-N
MDL Number	MFCD00239408
Molecular Formula	C9H8O4
Molecular Weight	180.1574
SMILES	O=C([C@H]1OC2=CC=CC=C2OC1)O
Synonyms	70918-54-6, (S)-1,4-Benzodioxane-2-carboxylic acid, (S)-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylic acid, (S)-2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid, (2S)-2,3-Dihydro-1,4-Benzodioxine-2-Carboxylic Acid, (S)-1,4-Benzodioxan 2-carboxylic acid, (S)-1,4-Benzodioxan-2-carboxylic acid, (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid, (S)-2,3-Dihydro-1,4-benzodioxin-2-carboxylic acid, 0JD, PubChem6385, (S)-1,4-Benzodioxan-2-CarboxylicAcid, PubChem11672, 4de5, 4g5f, AC1LEJ6E, AC1Q71BP, SCHEMBL1300333, CTK2H7206, ZINC54811, DTXSID20350736, HMBHAQMOBKLWRX-QMMMGPOBSA-N, (s)-1,4-benzodioxan-2-carboxylic, 0998AC, ANW-59187, MFCD00239408, AKOS015855844, AKOS015899815, ACM2901759, ACN-039612, CB-1022, FCH1122240, (S)-1,4-Benzodioxane-2-carboxylicacid, AC-30246, AJ-09201, AN-37671, AS-37656, SC-93049, AB0049308, AX8022316, DB-003144, TC-069548, A9323, FT-0083260, FT-0651340, X-2523, 918B546, S14-1988, I14-11792, 1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-, (2S)-, 1,4-Benzodioxin-2-carboxylicacid, 2,3-dihydro-, (2S)-, UNII-T9Z56HV1B0 component HMBHAQMOBKLWRX-QMMMGPOBSA-N, (S)-1,4-Benzodioxane-2-carboxylic acid, >=97.0% (sum of enantiomers, GC), N-Acetyl-DL-phenylalanine, N-Acetyl-D-phenylalanine, C9H8O4, -1,4-Benzodioxane-2-carboxylicacid, CID687061, CB10716, CDS1_000297, 2901-75-9, 70918-53-5,

Complexity	204
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	180.042g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	180.159g/mol
Monoisotopic Mass	180.042g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	55.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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