Benzoicacid, 2-hydroxy-4-isothiocyanato- supplier

Name
2-HYDROXY-4-ISOTHIOCYANATOBENZOIC ACID
EINECS
CAS No. 7506-87-8
Article Data9
CAS DataBase
Density 1.41 g/cm³
Solubility
Melting Point
Formula C₈H₅NO₃S
Boiling Point 414.6 °C at 760 mmHg
Molecular Weight 195.199
Flash Point 204.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Salicylicacid, 4-isothiocyanato- (6CI,8CI);2-Hydroxy-4-isothiocyanatobenzoic acid;NSC 407833;4-Carboxy-3-hydroxyphenylisothiocyanate;Phenyl (4-isothiocyanato)salicylate;
PSA 101.98000
LogP 1.82470

Benzoicacid, 2-hydroxy-4-isothiocyanato- Specification

The Benzoicacid, 2-hydroxy-4-isothiocyanato-, with the CAS registry number 7506-87-8, is also known as 4-Carboxy-3-hydroxyphenylisothiocyanate. This chemical's molecular formula is C₈H₅NO₃S and molecular weight is 195.20. What's more, its systematic name is 2-Hydroxy-4-isothiocyanatobenzoic acid.

Physical properties of Benzoicacid, 2-hydroxy-4-isothiocyanato- are: (1)ACD/LogP: 4.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 1.11; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.98; (8)ACD/KOC (pH 7.4): 4.27; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 79.98 Å²; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 49.79 cm³; (15)Molar Volume: 138 cm³; (16)Polarizability: 19.74×10^-24cm³; (17)Surface Tension: 53.8 dyne/cm; (18)Density: 1.41 g/cm³; (19)Flash Point: 204.6 °C; (20)Enthalpy of Vaporization: 70.39 kJ/mol; (21)Boiling Point: 414.6 °C at 760 mmHg; (22)Vapour Pressure: 1.28E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1N=C=S)O)C(=O)O
(2)InChI: InChI=1S/C8H5NO3S/c10-7-3-5(9-4-13)1-2-6(7)8(11)12/h1-3,10H,(H,11,12)
(3)InChIKey: LLOJFKCODXBTKS-UHFFFAOYSA-N

Product Name

2-HYDROXY-4-ISOTHIOCYANATOBENZOIC ACID

Benzoicacid, 2-hydroxy-4-isothiocyanato- Specification

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