1,2-Benzenediol, 4-((2-((dimethylamino)methyl)phenyl)thio)-, (Z)-2-but enedioate (1:1) (salt)

Modify Date: 2024-01-17 11:40:26

1,2-Benzenediol, 4-((2-((dimethylamino)methyl)phenyl)thio)-, (Z)-2-but enedioate (1:1) (salt) structure	Common Name	1,2-Benzenediol, 4-((2-((dimethylamino)methyl)phenyl)thio)-, (Z)-2-but enedioate (1:1) (salt)
	CAS Number	127906-30-3	Molecular Weight	391.43800
	Density	N/A	Boiling Point	427ºC at 760 mmHg
	Molecular Formula	C₁₉H₂₁NO₆S	Melting Point	N/A
	MSDS	N/A	Flash Point	212ºC

Name	4-({2-[(Dimethylamino)methyl]phenyl}sulfanyl)-1,2-benzenediol (2E )-2-butenedioate (1:1)

Boiling Point	427ºC at 760 mmHg
Molecular Formula	C₁₉H₂₁NO₆S
Molecular Weight	391.43800
Flash Point	212ºC
Exact Mass	391.10900
PSA	143.60000
LogP	3.02240
Vapour Pressure	6.84E-08mmHg at 25°C
InChIKey	ADBUBJFAFBGQIB-WLHGVMLRSA-N
SMILES	CN(C)Cc1ccccc1Sc1ccc(O)c(O)c1.O=C(O)C=CC(=O)O

CHEMICAL IDENTIFICATION

RTECS NUMBER :: CZ8937781

CAS REGISTRY NUMBER :: 127906-30-3

LAST UPDATED :: 199207

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C15-H17-N-O2-S.C4-H4-O4

MOLECULAR WEIGHT :: 391.47

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 435 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: CCCCAK Collection of Czechoslovak Chemical Communications. (Academic Press Inc. Ltd., 24-28 Oval Rd., London NW1 7DX, UK) V.1- 1929- Volume(issue)/page/year: 54,3294,1989

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