2-bromo(1,2,3,4,5,6-13C6)benzene-1-thiol|2-bromo(1,2,3,4,5,6-13C6)benzenethiol|2-Bromothiophenol-13C6|2-Bromobenzenethiol-13C6

Molecular Formula

C₆H₅BrS

Molecular Mass

195.02882903

Exact Mass

193.94966219

InChI

InChI=1S/C6H5BrS/c7-5-3-1-2-4-6(5)8/h1-4,8H/i1+1,2+1,3+1,4+1,5+1,6+1

InChIKey

YUQUNWNSQDULTI-IDEBNGHGSA-N

Canonic Smiles

S[13c]1[13cH][13cH][13cH][13cH][13c]1Br

Isomeric Smiles

[13cH]1[13cH][13cH][13c]([13c]([13cH]1)S)Br

JChem

Acid pKa

5.428598

H Acceptors

H Donor

LogD (pH = 5.5)

2.5157816

LogD (pH = 7.4)

1.5132532

Log P

2.8352056

Molar Refractivity

41.6906

Polarizability

16.135664

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC name

2-bromo(1,2,3,4,5,6-¹³C₆)benzene-1-thiol

IUPAC Traditional name

2-bromo(1,2,3,4,5,6-¹³C₆)benzenethiol

Synonyms

2-Bromothiophenol-13C62-Bromobenzenethiol-13C6

MDL Number

MFCD19686988

PubChem SID

162230767

PubChem CID

71309862

Product Information

Isotopic Purity

99 atom % 13C

Linear Formula

Br13C6H4SH

Mol. Weight

mol wt 194.97 by atom % calculation

Purity

95% (CP)

Safety Information

GHS Hazard statements

H315-H319-H335

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

36/37/38

P261-P305+P351+P338

Irritant (Xi)

Download link

Warning

Physical Property

128-130 °C/25 mmHg(lit.)

1.622 g/mL at 25 °C

M+6

No Data Available

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No Data Available

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Sigma Aldrich

697567

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

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Commercial Catalog

Academic Data

IUPAC name

2-bromo(1,2,3,4,5,6-¹³C₆)benzene-1-thiol

IUPAC Traditional name

2-bromo(1,2,3,4,5,6-¹³C₆)benzenethiol

Synonyms

2-Bromothiophenol-13C62-Bromobenzenethiol-13C6

MDL Number

PubChem SID

PubChem CID

697567

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

Isotopic Purity

99 atom % 13C

Linear Formula

Br13C6H4SH

Mol. Weight

mol wt 194.97 by atom % calculation

Purity

95% (CP)

Safety Information

GHS Hazard statements

H315-H319-H335

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

36/37/38

P261-P305+P351+P338

Irritant (Xi)

Download link

Warning

Physical Property

128-130 °C/25 mmHg(lit.)

1.622 g/mL at 25 °C

M+6

Molecule

ID:136497