CAS 1173022-89-3|2-bromo(1,2,3,4,5,6-13C6)benzaldehyde|2-bromo(1,2,3,4,5,6-13C6)benzaldehyde|2-Bromobenzaldehyde-(phenyl-13C6)|2-溴苯...

Molecular Formula

C₇H₅BrO

Molecular Mass

190.97392903

Exact Mass

189.97250581

InChI

InChI=1S/C7H5BrO/c8-7-4-2-1-3-6(7)5-9/h1-5H/i1+1,2+1,3+1,4+1,6+1,7+1

InChIKey

NDOPHXWIAZIXPR-ZFJHNFROSA-N

Canonic Smiles

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

Isomeric Smiles

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

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.4545007

LogD (pH = 7.4)

2.4545007

Log P

2.4545007

Molar Refractivity

40.2648

Polarizability

15.05442

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC Traditional name

2-bromo(1,2,3,4,5,6-¹³C₆)benzaldehyde

IUPAC name

2-bromo(1,2,3,4,5,6-¹³C₆)benzaldehyde

Synonyms

2-Bromobenzaldehyde-(phenyl-13C6)2-溴苯甲醛-13C6（苯基-13C6）

CAS Number

MDL Number

PubChem SID

PubChem CID

Product Information

Mol. Weight

mol wt 190.92 by atom % calculation

Empirical Formula (Hill Notation)

C13C6H5BrO

Purity

98% (CP)

Isotopic Purity

99 atom % 13C

Safety Information

MSDS Link

Download link

P261-P305+P351+P338

Warning

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

H315-H319-H335

36/37/38

Irritant (Xi)

26-36

Physical Property

230 °C

16-19 °C

1.635 g/mL at 25 °C

M+6

No Data Available

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No Data Available

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Sigma Aldrich

707619

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 Traditional name

2-bromo(1,2,3,4,5,6-¹³C₆)benzaldehyde

IUPAC name

2-bromo(1,2,3,4,5,6-¹³C₆)benzaldehyde

Synonyms

2-Bromobenzaldehyde-(phenyl-13C6)2-溴苯甲醛-13C6（苯基-13C6）

CAS Number

MDL Number

PubChem SID

PubChem CID

707619

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

Product Information

Mol. Weight

mol wt 190.92 by atom % calculation

Empirical Formula (Hill Notation)

C13C6H5BrO

Purity

98% (CP)

Isotopic Purity

99 atom % 13C

Safety Information

MSDS Link

Download link

P261-P305+P351+P338

Warning

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

H315-H319-H335

36/37/38

Irritant (Xi)

26-36

Physical Property

230 °C

16-19 °C

1.635 g/mL at 25 °C

M+6

Molecule

ID:136161