Basic information
- Name:
Benzoic acid,4-mercapto-
- Superlist Name:
- 4-Mercaptobenzoic acid
- CAS No.:
1074-36-8
- Molecular Structure:
- Formula:
- C7H6O2S
- Molecular Weight:
- 154.18
- Synonyms:
- Benzoicacid, p-mercapto- (7CI,8CI);4-Carboxybenzenethiol;4-Carboxythiophenol;NSC 32022;p-Carboxybenzenethiol;p-Mercaptobenzoicacid;
- Density:
- 1.346 g/cm3
- Melting Point:
- 215-224 °C(lit.)
- Boiling Point:
- 314.278 °C at 760 mmHg
- Flash Point:
- 143.871 °C
- Appearance:
- Cream colour crystalline solid
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36 Details
- particular:
- particular
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Specification
The 4-Mercaptobenzoic acid, with the CAS registry number 1074-36-8, is a kind of light yellow crystalline solid. And its product categories are including Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Phenol&Thiophenol&Mercaptan; Organic acids; Aromatics Compounds; Aromatics; Sulfur & Selenium Compounds; Organic Building Blocks; Sulfur Compounds; Thiols/Mercaptans.
The physical properties of this chemical are as below: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.12; (4)ACD/LogD (pH 7.4): -0.79; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.47; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.6; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 41.35 cm3; (15)Molar Volume: 114.5 cm3; (16)Polarizability: 16.39 ×10-24 cm3; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.345 g/cm3; (19)Flash Point: 134.4 °C; (20)Enthalpy of Vaporization: 56.87 kJ/mol; (21)Boiling Point: 298.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000563 mmHg at 25°C; (23)Exact Mass: 154.00885; (24)MonoIsotopic Mass: 154.00885; (25)Topological Polar Surface Area: 38.3; (26)Heavy Atom Count: 10; (27)Complexity: 128.
When you are dealing with this chemical, you should be much more cautious. For being among the irritant chemicals, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(=O)O)S
(2)InChI: InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)
(3)InChIKey: LMJXSOYPAOSIPZ-UHFFFAOYSA-N
