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06185

Benzoic acid

Name: Benzoic acid
Brand: SIAL

Standard for quantitative NMR, TraceCERT^®, Manufactured by: Sigma-Aldrich Production GmbH, Switzerland

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Linear Formula:

C₆H₅COOH

CAS Number:

65-85-0

Molecular Weight:

122.12

Beilstein:

636131

EC Number:

200-618-2

MDL number:

MFCD00002398

PubChem Substance ID:

329748216

E Number:

E210

NACRES:

NA.24

grade

Standard for quantitative NMR
certified reference material
TraceCERT^®

Quality Level

300

vapor density

4.21 (vs air)

vapor pressure

10 mmHg ( 132 °C)

description

qNMR Standard for organic solvents (8.2-7.4 ppm)

form

crystalline

autoignition temp.

1061 °F

shelf life

limited shelf life, expiry date on the label

manufacturer/tradename

Manufactured by: Sigma-Aldrich Production GmbH, Switzerland

technique(s)

gas chromatography (GC): suitable
qNMR: suitable

bp

249 °C (lit.)

mp

121-125 °C (lit.)

application(s)

cleaning products
cosmetics
flavors and fragrances
food and beverages
personal care
pharmaceutical

format

neat

SMILES string

OC(=O)c1ccccc1

InChI

1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

InChI key

WPYMKLBDIGXBTP-UHFFFAOYSA-N

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Related Categories

Certified Reference Materials

Food & Cosmetic Component Standards

Food Additive Standards

Physical & Chemical Property Standards

General description

This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO 17034. This CRM is traceable to primary material from an NMI, e.g. NIST or NMIJ.
Certified content by quantitative NMR incl. uncertainty and expiry date are given on the certificate.
Download your certificate at: http://www.sigma-aldrich.com.

Check out our entire range of quantitative NMR standards (qNMR standards)

This substance is listed on the positive list of the EU regulation 10/2011 for plastics intended to come into contact with food. Find all available reference materials for compounds listed in 10/2011 here

Other Notes

Chemical Shift: 7.4 - 8.2 ppm (chemical shifts may slightly vary depending on the experimental conditions)
suitable NMR solvents: MeOD, DMSO-d₆

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Legal Information

TraceCERT is a registered trademark of Merck KGaA, Darmstadt, Germany

Pictograms

GHS05,GHS08

Signal Word

Danger

Hazard Statements

H315 - H318 - H372

Precautionary Statements

P260 - P264 - P280 - P302 + P352 - P305 + P351 + P338 - P314

Hazard Classifications

Eye Dam. 1 - Skin Irrit. 2 - STOT RE 1 Inhalation

Target Organs

Lungs

Storage Class Code

6.1C - Combustible, acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

WGK

WGK 1

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

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Discovery, SAR, and pharmacokinetics of a novel 3-hydroxyquinolin-2(1H)-one series of potent D-amino acid oxidase (DAAO) inhibitors.

Allen J Duplantier et al.

Journal of medicinal chemistry, 52(11), 3576-3585 (2009-05-15)

3-Hydroxyquinolin-2(1H)-one (2) was discovered by high throughput screening in a functional assay to be a potent inhibitor of human DAAO, and its binding affinity was confirmed in a Biacore assay. Cocrystallization of 2 with the human DAAO enzyme defined the

Benzoyl peroxide: percutaneous penetration and metabolic disposition.

S Nacht et al.

Journal of the American Academy of Dermatology, 4(1), 31-37 (1981-01-01)

The transepidermal penetration and metabolic disposition of 14C-benzoyl peroxide were assessed in vitro (excised human skin) and in vivo (rhesus monkey). In vitro, the benzoyl peroxide penetrated into the skin, through the stratum corneum or the follicular openings, or both

Cyanomethylbenzoic acid: an acceptor for donor-π-acceptor chromophores used in dye-sensitized solar cells.

Wanchun Xiang et al.

ChemSusChem, 6(2), 256-260 (2013-01-25)

Sensing the sun: Incorporation of a cyanomethyl benzoic acid electron acceptor into donor-π-acceptor sensitizers for dye-sensitized-solar cell is shown to lead to devices with improved conversion efficiency when compared with more widely used cyanoacetic acid acceptor.

Copper-mediated C-H/C-H biaryl coupling of benzoic acid derivatives and 1,3-azoles.

Mayuko Nishino et al.

Angewandte Chemie (International ed. in English), 52(16), 4457-4461 (2013-03-21)

Copper-promoted sulfenylation of sp2 C-H bonds.

Ly Dieu Tran et al.

Journal of the American Chemical Society, 134(44), 18237-18240 (2012-10-30)

An auxiliary-assisted, copper catalyzed or promoted sulfenylation of benzoic acid derivative β-C-H bonds and benzylamine derivative γ-C-H bonds has been developed. The method employs disulfide reagents, copper(II) acetate, and DMSO solvent at 90-130 °C. Application of this methodology to the

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