Substance Information
In ZINC since
Heavy atoms
Benign functionality
July 23rd , 2004
12
Yes
Other Names:
(1,2-(Methylenedioxy)-4-allyl)benzene;(allyldioxy)benzene methylene ether;(E)5-1-Propenyl]-1,3-benzodioxole;1, 2-(Methylenedioxy)-4-allylbenzene;1,2-(Methylenedioxy)-4-propenylbenzene;1,2-Methylenedioxy-4-allyl-Benzene;1-Allyl,3,4-methylenedioxy benzene;3
1,2-Methylenedioxy-4-Allylbenzene; 1,3-Benzodioxole, 5-(2-propenyl)-; 1,3-Benzodioxole, 5-allyl-; 1-allyl-3,4-methylenedioxybenzene; 3,4-(Methylenedioxy)allylbenzene; 3,4-methylenedioxy-allylbenzene; 3-Allyl-1,2-(methylenedioxy)benzene; 4-Allyl-1,2-(methy
1,2-methylenedioxy-4-allylbenzene; 1-allyl-3,4-methylenedioxybenzene; 3,4-(methylenedioxy)allylbenzene; 3-(3,4-methylenedioxyphenyl)prop-1-ene; 4-allyl-1,2-methylenedioxybenzene; 4-allylpyrocatechol formaldehyde acetal; 5-(2-propenyl)-1,3-benzodioxole; 5-
3-[(3,4-Methylenedioxy)phenyl]-1-propene
94-59-7; C10490; Safrole
MFCD00005841
Safrole (MI
Safrole, 97%
USP)
SMILES:
Download:
MOL2
SDF
SMILES
Flexibase
Physical Representations
Type
pH range
xlogP
Des A‑Pol
Apolar desolvation
(kcal/mol)
Des Pol
Polar desolvation
(kcal/mol)
H Don
H-bond donors
H Acc
H-bond acceptors
Chg
Net charge
tPSA
(Ų)
MWT
Molecular weight
(g/mol)
RB
Rotatable bonds
DL
Ref
Reference (pH 7)
2.65
5.15
-5.05
0
2
0
18
162.188
2
↓
Vendor Notes
Note Type
Comments
Provided By
Mp [°C]
11.2
Acros Organics
BP [°C]
232 - 234
Acros Organics
Therapy
anesthetic (topical) and antiseptic, pediculicide
SMDC Iconix
PUBCHEM_PATENT_ID
EP0992492A1; EP0998263A1; US3943943; US4052993; US4308273; US5696135; US5795908; US5859031; WO1996040633A1; WO1998055090A1; WO1999014998A2; WO1999062483A1; WO2000009108A2; WO2000009124A1
IBM Patent Data
H phrase
H350: May cause cancer
Acros Organics
H phrase
H350: May cause cancer; H302: Harmful if swallowed; H341: Suspected of causing genetic defects
Acros Organics
P phrase
P281: Use personal protective equipment as required
Acros Organics
P phrase
P281: Use personal protective equipment as required; P201: Obtain special instructions before use; P308 + P313: IF exposed or concerned: Get medical advice/attention; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell
Acros Organics
R phrase
R45: May cause cancer.
Acros Organics
R phrase
R45: May cause cancer.; R22: Harmful if swallowed.; R68: Possible risks of irreversible effects.
Acros Organics
S phrase
S53: Avoid exposure - obtain special instructions before use.
Acros Organics
S phrase
S53: Avoid exposure - obtain special instructions before use.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).
Acros Organics
Hazard
T: Toxic
Acros Organics
No pre-computed analogs available. Try a structural similarity search .
