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6656-13-9

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Basic Information
CAS No.: 6656-13-9
Name: candicine
Molecular Structure:
Molecular Structure of 6656-13-9 (candicine)
Formula: C11H18NO
Molecular Weight: 180.27
Synonyms: Ammonium,(p-hydroxyphenethyl)trimethyl- (8CI);Candicine (7CI);candicine;4-[2-(Trimethylaminio)ethyl]phenol;
Density: 0.928 g/mL at 25oC(lit.)
Boiling Point: 189oC(lit.)
Flash Point: 163 °F
PSA: 20.23000
LogP: 1.64090
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Specification

The CAS register number of Benzeneethanaminium,4-hydroxy-N,N,N-trimethyl- is 6656-13-9. It also can be called as candicine and the IUPAC name about this chemical is 2-(4-hydroxyphenyl)ethyl-trimethylazanium. The molecular formula about this chemical is C11H18NO and the molecular weight is 180.2662.

Physical properties about Benzeneethanaminium,4-hydroxy-N,N,N-trimethyl- are: (1)ACD/LogP: -2.44; (2)ACD/LogD (pH 5.5): -2.44; (3)ACD/LogD (pH 7.4): -2.43; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.13; (7)ACD/KOC (pH 7.4): 1.15; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 9.23 Å2. 

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(cc1)CC[N+](C)(C)C
(2)InChI: InChI=1/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
(3)InChIKey: PTOJXIKSKSASRB-IKLDFBCSAB
(4)Std. InChI: InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
(5)Std. InChIKey: PTOJXIKSKSASRB-UHFFFAOYSA-O

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 10mg/kg (10mg/kg)   Naturwissenschaften. Vol. 56, Pg. 615, 1969.