1,3-Benzodioxole-5-ethanol, alpha-methyl-

HCID 95505
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Basic information

CAS
6974-61-4
Standard SMILES
CC(O)Cc1ccc2c(c1)OCO2
InChIKey
RVMKZYKJYMJYDG-UHFFFAOYSA-N
Molecular formula
C10H12O3
Average molar mass
180.2 g/mol
Monoisotopic mass
180.07864424

Names & identifiers

Preferred name
1,3-Benzodioxole-5-ethanol, alpha-methyl-
IUPAC
1-(1,3-benzodioxol-5-yl)propan-2-ol
English name
1-(benzo[d][1,3]dioxol-5-yl)propan-2-ol(WXC09903)
Molecular formula
C10H12O3
Molecular weight
180.2

Names & synonyms

6974-61-41,3-Benzodioxole-5-ethanol, alpha-methyl-RefChem:10527101-(Benzo[d][1,3]dioxol-5-yl)propan-2-ol1-(2H-1,3-benzodioxol-5-yl)propan-2-ol1-(1,3-benzodioxol-5-yl)propan-2-ol1-(1,3-Dioxaindan-5-yl)propan-2-ol1-[3,4-(Methylenedioxy)phenyl]-2-propanolMFCD162515221,3-Benzodioxole-5-ethanol, a-methyl-(R)-1-(3,4-methylenedioxyphenyl)-2-propanolNSC 15666
Show more names
1,3-Benzodioxole-5-ethanol, α-methyl-β-oxy-α-(3',4'-methylenedioxyphenyl)propane1-(benzo[d][1,3]dioxol-5-yl)propan-2-ol(WXC09903)
AI3-21015SCHEMBL4168491SCHEMBL8434014SCHEMBL30147114RVMKZYKJYMJYDG-UHFFFAOYSA-NDTXSID401344502GAA97461NSC15666

Database identifiers

CAS
6974-61-4
PubChem CID
95505
DTXSID
DTXSID401344502
Nikkaji
J813.431F

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
38.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
13

Physicochemical properties

Boiling point
127 · 127-129 °C(Press: 3 Torr)
Density
1.219 · 1.219±0.06 g/cm3(Predicted)
storage temp.
-20 °C · -20°C Freezer, Under inert atmosphere
solubility
Chloroform, Methanol (Slightly)
form
Oil
pka
14.93 · 14.93±0.20(Predicted)

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Suppliers13 total

江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
医恩医疗系统研发（上海）有限公司021-58958002 18930822973 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
苏州晶拓生物医药科技有限公司0512-65916026 18015586221 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

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CAS 6974-61-4 1,3-Benzodioxole-5-ethanol, alpha-methyl- (HCID 95505)｜Huagongshe