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CAT: 0127-BUP22994-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP22994-03Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

7470-44-2

Synonyms

Safrole oxide, Safrole epoxide

MDL Number

MFCD00869841

Purity

≥98%

Smiles

C (C=1C=C2C (=CC1) OCO2) C3CO3

Chemical Information

Safrole oxide

structure

CAS Number	7470-44-2
PubChem CID	101123
IUPAC Name	5-(oxiran-2-ylmethyl)-1,3-benzodioxole
Molecular Formula	C10H10O3
Molecular Weight	178.18
XLogP	1.8
Topological Polar Surface Area	31
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	195

SMILES

C1C(O1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C10H10O3/c1-2-9-10(13-6-12-9)4-7(1)3-8-5-11-8/h1-2,4,8H,3,5-6H2

InChIKey

KZYXVVGEWCXONF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 7470-44-2

CID: 101123

Formula: C10H10O3

MW: 178.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.18
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	178.062994177
Monoisotopic Mass	178.062994177
Topological Polar Surface Area	31 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	195
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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