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80-05-7

Basic Information
CAS No.: 80-05-7
Name: Bisphenol A
Molecular Structure:
Molecular Structure of 80-05-7 (Bisphenol A)
Formula: C15H16O2
Molecular Weight: 228.31
Synonyms: 4,4'-(propane-2,2-diyl)diphenol;p,p'-isopropylidenebisphenol;BPA;4,4'-(1-Methylethylidene)bisphenol;2,2-(4,4'-Dihydroxydiphenyl)propane;2,2-Bis(4-hydroxyphenyl)propane;4,4'-Bisphenol A;4,4'-Isopropylidenediphenol;2,2-Di(4-phenylol)propane;
EINECS: 201-245-8
Density: 1.195 g/cm3
Melting Point: 158 to 159 °C (430 K)
Boiling Point: 220 °C (493 K) / 4 mmHg
Flash Point: 227 °C
Solubility: 120–300 ppm (at 21.5 °C) in water
Appearance: White to light brown flakes or powder
Hazard Symbols: HarmfulXn
Risk Codes: 37-41-43-62
Safety: 26-36/37/39-45-46
Transport Information:
PSA: 40.46000
LogP: 3.42370
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Specification

Bisphenol A, with the CAS register number 80-05-7, is commonly abbreviated as BPA. Its EINECS register number is 201-245-8. Bisphenol A has IUPAC name which is called 4,4'-(propane-2,2-diyl)diphenol. The substance is an organic compound with the formula C15H16O2. It is a white to light brown flakes or powder with a weak medicine odor. Bisphenol A should be sealed and stored in cool and dry place. What's more, it should be protected from water and explosions.Bisphenol A, incompatible with strong oxidizers, strong bases, acid chlorides and acid anhydrides, will sink in water. Bisphenol A is combustible which may form explosive dust clouds. Bisphenol A is an endocrine disruptor, which can mimic the body's own hormones and may lead to negative health effects. September 2010, Canada became the first country to declare BPA as a toxic substance. In the European Union and Canada, BPA use is banned in baby bottles.

Physical properties about Bisphenol A are: (1)ACD/LogP: 3.641; (2)ACD/LogD (pH 5.5): 3.64; (3)ACD/LogD (pH 7.4): 3.64; (4)ACD/BCF (pH 5.5): 344.43; (5)ACD/BCF (pH 7.4): 343.99; (6)ACD/KOC (pH 5.5): 2278.55; (7)ACD/KOC (pH 7.4): 2275.67; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.599; (12)Molar Refractivity: 68.168 cm3; (13)Molar Volume: 199.565 cm3; (14)Polarizability: 27.024 10-24cm3; (15)Surface Tension: 46.023998260498 dyne/cm; (16)Density: 1.144 g/cm3; (17)Flash Point: 192.423 °C; (18)Enthalpy of Vaporization: 67.716 kJ/mol; (19)Boiling Point: 400.837 °C at 760 mmHg;

Production of Bisphenol A: Bisphenol A can be prepared by the condensation of acetone with two equivalents of phenol. The reaction is catalyzed by a strong acid, such as hydrochloric acid (HCl) or a sulfonated polystyrene resin. It is commonly that a large excess of phenol is used to ensure full condensation in industry. The product mixture of the cumene process may also be used as starting material.

Bisphenol A can be prepared by acetone with two equivalents of phenol

Uses of Bisphenol A: Bisphenol A is used to make polycarbonate plastic and epoxy resins. Bisphenol A is primarily used to make plastics. It is a key monomer in production of epoxy resins and in the most common form of polycarbonate plastic which is clear and nearly shatter-proof and is used to make a variety of common products including baby and water bottles, sports equipment, medical and dental devices, dental fillings and sealants, eyeglass lenses, CDs and DVDs, and household electronics. As an antioxidant in some plasticizers, and as a polymerization inhibitor in PVC, Bisphenol A is also used in the synthesis of polysulfones and polyether ketones. Bisphenol A is also a precursor to the flame retardant tetrabromobisphenol A, and was formerly used as a fungicide. BPA-based products are also used in foundry castings and for lining water pipes.

When you are using Bisphenol A, you should be very cautious about it for its harmful. It is irritating to respiratory system. There will be a risk of serious damage to eyes and possible risk of impaired fertility. In addition, it may cause sensitisation by skin contact. In case of contact with eyes, you must rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately. If swallowed, you can seek medical advice immediately and show this container or label.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
(2)InChI: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
(3)InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 4gm/kg (4000mg/kg) AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 33(7), Pg. 25, 1968.
mammal (species unspecified) LD50 oral 6500mg/kg (6500mg/kg)   "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 135, 1969.
mouse LC inhalation > 1700mg/m3/2H (1700mg/m3) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 2, Pg. 50, 1961.
mouse LD50 intraperitoneal 150mg/kg (150mg/kg)   National Technical Information Service. Vol. AD691-490,
mouse LD50 oral 2400mg/kg (2400mg/kg) AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 33(7), Pg. 25, 1968.
mouse LDLo subcutaneous 2500mg/kg (2500mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LIVER: FATTY LIVER DEGERATION
Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 2, Pg. 50, 1961.
rabbit LD50 oral 2230mg/kg (2230mg/kg)   American Industrial Hygiene Association Journal. Vol. 28, Pg. 301, 1967.
rabbit LD50 skin 3mL/kg (3mL/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.
rat LD50 oral 3250mg/kg (3250mg/kg)   American Industrial Hygiene Association Journal. Vol. 28, Pg. 301, 1967.