3-Methyl-6-nitro-3H-benzothiazol-2-ylideneamine

CAS
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Purity
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CAS
99700-95-5
Size
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Purity
96%
Price
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Availability
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Catalog Number

ACM99700955

Product Name

3-Methyl-6-nitro-3H-benzothiazol-2-ylideneamine

Structure

Structure

CAS

99700-95-5

Category

Heterocyclic Organic Compound

Synonyms

MolPort-002-463-055, ZINC02455275, CID610527, 2-Imino-3-methyl-6-nitrobenzothiazoline, EN300-02270, 3-Methyl-6-nitro-1,3-benzothiazol-2(3H)-imine, 99700-95-5

IUPAC Name

3-methyl-6-nitro-1,3-benzothiazol-2-imine

Molecular Weight

209.225080 [g/mol]

Molecular Formula

C8H7N3O2S

Canonical SMILES

CN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=N

InChI Key

YNEYOQIUYCTUST-UHFFFAOYSA-N

Boiling Point

347.9ºC at 760 mmHg

Flash Point

164.2ºC

Density

1.59g/cm³

Exact Mass

209.02600

H-Bond Acceptor

4

H-Bond Donor

1

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of the compound?

The molecular formula of the compound is C8H7N3O2S.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 3-methyl-6-nitro-1,3-benzothiazol-2-imine.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C8H7N3O2S/c1-10-6-3-2-5(11(12)13)4-7(6)14-8(10)9/h2-4,9H,1H3.

What is the InChIKey of the compound?

The InChIKey of the compound is YNEYOQIUYCTUST-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is CN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=N.

What is the molecular weight of the compound?

The molecular weight of the compound is 209.23 g/mol.

How many hydrogen bond donor counts are there in the compound?

There is 1 hydrogen bond donor count in the compound.

How many hydrogen bond acceptor counts are there in the compound?

There are 4 hydrogen bond acceptor counts in the compound.

How many rotatable bond counts are there in the compound?

There are 0 rotatable bond counts in the compound.

Is the compound canonicalized?

Yes, the compound is canonicalized.

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