CAS 1173019-03-8|2-bromo(1,2,3,4,5,6-13C6)benzoic acid|2-bromo(1,2,3,4,5,6-13C6)benzoic acid|2-Bromobenzoic acid-phenyl-13C6|2-Bromo...

Molecular Formula

C₇H₅BrO₂

Molecular Mass

206.97332903

Exact Mass

205.96742043

InChI

InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1

InChIKey

XRXMNWGCKISMOH-IDEBNGHGSA-N

Canonic Smiles

OC(=O)[13c]1[13cH][13cH][13cH][13cH][13c]1Br

Isomeric Smiles

[13cH]1[13cH][13cH][13c]([13c]([13cH]1)C(=O)O)Br

JChem

Acid pKa

3.2514994

H Acceptors

H Donor

LogD (pH = 5.5)

0.17080286

LogD (pH = 7.4)

-1.036349

Log P

2.3995814

Molar Refractivity

40.937

Polarizability

15.599813

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC name

2-bromo(1,2,3,4,5,6-¹³C₆)benzoic acid

IUPAC Traditional name

2-bromo(1,2,3,4,5,6-¹³C₆)benzoic acid

Synonyms

2-Bromobenzoic acid-phenyl-13C62-Bromobenzoic acid-(phenyl-13C6)

MDL Number

CAS Number

PubChem CID

PubChem SID

Safety Information

GHS Hazard statements

H315-H319-H335

Safety Statements

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Warning

36/37/38

dust mask type N95 (US), Eyeshields, Gloves

Irritant (Xi)

P261-P305+P351+P338

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Product Information

13C6CH5BrO2

99 atom % 13C

mol wt 206.91 by atom % calculation

Physical Property

M+6

147-150 °C

No Data Available

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No Data Available

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Sigma Aldrich

678228

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Commercial Catalog

Academic Data

IUPAC name

2-bromo(1,2,3,4,5,6-¹³C₆)benzoic acid

IUPAC Traditional name

2-bromo(1,2,3,4,5,6-¹³C₆)benzoic acid

Synonyms

2-Bromobenzoic acid-phenyl-13C62-Bromobenzoic acid-(phenyl-13C6)

MDL Number

CAS Number

PubChem CID

PubChem SID

678228

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Safety Information

GHS Hazard statements

H315-H319-H335

Safety Statements

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Warning

36/37/38

dust mask type N95 (US), Eyeshields, Gloves

Irritant (Xi)

P261-P305+P351+P338

Download link

Product Information

13C6CH5BrO2

99 atom % 13C

mol wt 206.91 by atom % calculation

Physical Property

M+6

147-150 °C

Molecule

ID:135555