CAS No.209736-59-4,[(1S)-ENDO]-(+)-3-BROMO-10-CAMPHORSULFONIC ACID MONOHYDRATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	209736-59-4
Name:	[(1S)-ENDO]-(+)-3-BROMO-10-CAMPHORSULFONIC ACID MONOHYDRATE

Formula:	C₁₀H₁₇BrO₅S
Molecular Weight:	329.21
Synonyms:	Bicyclo[2.2.1]heptane-1-methanesulfonicacid, 3-bromo-7,7-dimethyl-2-oxo-, monohydrate, (1S,3S,4S)- (9CI);
Melting Point:	117-121 °C
Boiling Point:	504 °C at 760 mmHg
Flash Point:	258.6 °C
Appearance:	beige crystals or powder
Hazard Symbols:	C
Risk Codes:	34
Safety:	45-36/37/39-26
Transport Information:	UN 1759
PSA:	89.05000
LogP:	2.65950

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Specification

The Bicyclo[2.2.1]heptane-1-methanesulfonicacid, 3-bromo-7,7-dimethyl-2-oxo-, hydrate (1:1), (1S,3S,4S)-, with CAS registry number 209736-59-4, belongs to the following product categories: API intermediates. It has the systematic name of (3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonic acid hydrate. And the chemical formula of this chemical is C₁₀H₁₇BrO₅S.

Physical properties of Bicyclo[2.2.1]heptane-1-methanesulfonicacid, 3-bromo-7,7-dimethyl-2-oxo-, hydrate (1:1), (1S,3S,4S)-: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.61; (4)ACD/LogD (pH 7.4): -3.67; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 68.82 Å²; (13)Flash Point: 258.6 °C; (14)Enthalpy of Vaporization: 86.13 kJ/mol; (15)Boiling Point: 504 °C at 760 mmHg; (16)Vapour Pressure: 8.94E-12 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Bicyclo[2.2.1]heptane-1-methanesulfonicacid, 3-bromo-7,7-dimethyl-2-oxo-, hydrate (1:1), (1S,3S,4S)- may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)CC12C(=O)C(Br)C(CC1)C2(C)C.O
(2)InChI: InChI=1/C10H15BrO4S.H2O/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H2
(3)InChIKey: RQZLIPHNDCFLPR-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C10H15BrO4S.H2O/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H2
(5)Std. InChIKey: RQZLIPHNDCFLPR-UHFFFAOYSA-N