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Cas Database |
| Name |
Isoquinolinium,2-(phenylmethyl)-, bromide (1:1) |
EINECS | N/A |
| CAS No. | 23277-04-5 | Density | N/A |
| PSA | 3.88000 | LogP | 0.17960 |
| Solubility | N/A | Melting Point |
110-111.5 °C |
| Formula | C16H14N.Br | Boiling Point | N/A |
| Molecular Weight | 300.198 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-Benzylisoquinoliniumbromide (7CI);Isoquinolinium, 2-(phenylmethyl)-, bromide (9CI);Isoquinolinium, 2-benzyl-, bromide (8CI);N-Benzylisoquinolinium bromide;2-Benzylisoquinolinium bromide;Benzylisoquinoliniumbromide;NSC131465;CID10968580; |
Article Data | 19 |
Isoquinolinium,2-(phenylmethyl)-, bromide (1:1) Specification
The Isoquinolinium,2-(phenylmethyl)-, bromide (1:1) with CAS registry number of 23277-04-5 is also known as N-Benzylisoquinolinium bromide. The IUPAC name is 2-Benzylisoquinolin-2-ium bromide. In addition, the formula is C16H14N.Br and the molecular weight is 300.19.
Physical properties about Isoquinolinium,2-(phenylmethyl)-, bromide (1:1) are: (1)ACD/LogP: -1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5; (8)ACD/KOC (pH 7.4): 5; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.88Å2.
You can still convert the following datas into molecular structure:
1. SMILES: [Br-].c2c1ccccc1cc[n+]2Cc3ccccc3
2. InChI: InChI=1/C16H14N.BrH/c1-2-6-14(7-3-1)12-17-11-10-15-8-4-5-9-16(15)13-17;/h1-11,13H,12H2;1H/q+1;/p-1
3. InChIKey: HIGCDVRJXBJGLM-REWHXWOFAA
4. Std. InChI: InChI=1S/C16H14N.BrH/c1-2-6-14(7-3-1)12-17-11-10-15-8-4-5-9-16(15)13-17;/h1-11,13H,12H2;1H/q+1;/p-1
5. Std. InChIKey: HIGCDVRJXBJGLM-UHFFFAOYSA-M
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