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Home> Hot Product Listed 4   > 4-Aminobenzoic acid
150-13-0 structure

4-Aminobenzoic acid

CAS No.:150-13-0
EINECS(EC#): 205-753-0
Molecular Weight:137.13598
Molecular Formula:C7H7NO2 (isomer)
Names and Identifiers
Synonyms

4-Aminobenzoic acid = PABA H-4-Abz-OH~PABA PABA p-Aminobenzoic acid, USP Grade 4-Aminobenzoic acid, USP Grade

Inchi
InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
InChkey
ALYNCZNDIQEVRV-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1C(=O)O)N
Properties
Appearance
White to off white crystalline powder
Density
1.374
Melting Point
186-189℃
Boiling Point
339.9 °C at 760 mmHg
Vapour
3.45E-05mmHg at 25°C
Refractive Index
1.5795
Flash Point
159.4 °C
Solubility
H2O:4.7 g/L (20 oC)
Color/Form
Monoclinic prisms from dilute alcohol
Light buff crystals; white when pure
Yellowish to red crystals or prisms
White or slightly yellow crystals or crystalline powder
Stability
Stable. Incompatible with strong oxidizing agents. Combustible. Sensitive to light and air. May discolour on exposure to light.
HS Code
29224995
Storage temp
2-8°C
Spectral properties
Maximum absorption (water): 266 nm (absorbance of one gram per 100 ml contained in a cell having an absorption path of one cm = 1070); isopropanol: 288 nm (absorbance of one gram per 100 ml contained in a cell having an absorption path of one cm = 137).
MASS: 3477 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)
IR: 5714 m (Coblentz Society Spectral Collection)
UV: 441 (Sadtler Research Laboratories Spectral Collection)
1H-NMR: 6944 (Sadtler Research Laboratories Spectral Collection)
Safety and Handling
Hazard Codes
Xi
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
Safety

Hazard Codes:?HarmfulXn,Xi
Risk Statements: 22-36/37/38-43
R22: Harmful if swallowed.?
R36/37/38: Irritating to eyes, respiratory system and skin.?
R43: May cause sensitization by skin contact.
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3
RTECS: DG1400000
HS Code: 29224995

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral 1gm/kg (1000mg/kg) ? Proceedings of the Society for Experimental Biology and Medicine. Vol. 49, Pg. 184, 1942.
mouse LD50 oral 2850mg/kg (2850mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: MUSCLE WEAKNESS
Proceedings of the Society for Experimental Biology and Medicine. Vol. 49, Pg. 184, 1942.
rabbit LD50 intravenous 2gm/kg (2000mg/kg) ? Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 1, Pg. 71, 1942.
rabbit LD50 oral 1830mg/kg (1830mg/kg) ? Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 10, Pg. 289, 1951.
rat LD50 intraperitoneal > 3450mg/kg (3450mg/kg) ? Bollettino Chimico Farmaceutico. Vol. 112, Pg. 53, 1973.
rat LD50 oral > 6gm/kg (6000mg/kg) ? Proceedings of the Society for Experimental Biology and Medicine. Vol. 49, Pg. 184, 1942.

PackingGroup
Z01
Transport
无资料?
Formulations/Preparations
Sunscreens are available in a variety of dosage forms and formulations. ? Because these formulations frequently change and the manufacturers often are reluctant to reveal specific ingredients in their formulations, a listing of commercially available sunscreens is not included in this monograph.
Technical, National Formulary
Capsules and tablets (as the potassium salt), 500 mg; Packets (as the potassium salt) 2 g; Powder
Topical Cream, Aminobenzoic Acid 4% and Titanium Dioxide 12%, Solar SPF 15 (SPF 15), Doak; Lipstick, Aminobenzoic Acid 5% and Red Pertolatum, RVPaba (SPF 10), Elder; Lotion, Aminobenzoic Acid 5%, Oxybenzone 3%, and Padimate O 5%, PreSun 15 Sunscreen Lotion (with SD alcohol 40 58%; SPF 15), Westwood-Squibb.
Exposure Standards and Regulations
Sunscreen active ingredients. The active ingredient of the product consists of any of the following, within the concentration specified for each ingredient, and the finished product provides a minimum SPF value of not less than 2 as measured by the testing procedures established in subpart D of this part: (a) Aminobenzoic acid (PABA) up to 15 percent.
Reactivities and Incompatibilities
Incompatible with ferric salts and oxidizing agents.
Specification

General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Dusts at sufficient concentrations can form explosive mixtures with air.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.?
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Store and handle protected from air.
Storage: Store in a cool, dry place. Do not store in direct sunlight. Store in a tightly closed container. Keep under a nitrogen blanket.

Octanol/Water Partition Coefficient
log Kow = 0.83
Disposal Methods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 0_10 view >
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Medichem S.A. 2017
NetSun EU B.V. 2016
Stadex Nederland BV 2016
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:137.13598g/mol
  • Molecular Formula:C7H7NO2
  • XLogP3-AA:0.8
  • Exact Mass:137.047678
  • Monoisotopic Mass:137.047678
  • Complexity:128
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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