AG00ELYW

58906-62-0 | Dabigatran Impurity 22

AG00ELYW

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CAS Number	58906-62-0
Catalog Number	AG00ELYW(AGN-PC-0A39TC)
Chemical Name	Dabigatran Impurity 22
IUPAC Name	hexan-3-yl carbonochloridate
InChI	InChI=1S/C7H13ClO2/c1-3-5-6(4-2)10-7(8)9/h6H,3-5H2,1-2H3
InChI Key	ZMSXSTNHWZHSLE-UHFFFAOYSA-N
MDL Number	MFCD30538020
Molecular Formula	C7H13ClO2
Molecular Weight	164.6299
SMILES	C(OC(CCC)CC)(=O)Cl
Synonyms	58906-62-0, 3-hexyl chloroformate, DABIGATRAN IMPURITY 22, SCHEMBL5017987, ZMSXSTNHWZHSLE-UHFFFAOYSA-N, MFCD30538020, 1-Ethylbutyl-carbonochloridic acid ester, hexan-3-yl carbonochloridate,

Complexity	104
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	164.06g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	164.629g/mol
Monoisotopic Mass	164.06g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	3.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1(8)
Hazard statements	H300+H310+H330-H314-H290
Packing Group	Ⅱ
Precautionary statements	P260-P262-P280-P303+P361+P353-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233
UN Code	UN 3277

Certificate of Analysis

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