Benzo-1,3-dioxole-5-acetic acid

HCID 76115CAS 2861-28-1
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)Cc1ccc2c(c1)OCO2
InChIKey
ODVLMCWNGKLROU-UHFFFAOYSA-N
Molecular formula
C9H8O4
Average molar mass
180.16 g/mol
Monoisotopic mass
180.04225874

Names & identifiers

Preferred name
Benzo-1,3-dioxole-5-acetic acid
IUPAC
2-(1,3-benzodioxol-5-yl)acetic acid
English name
3,4-(Methylenedioxy)phenylacetic acid
Molecular formula
C9H8O4
Molecular weight
180.16

Names & synonyms

2861-28-11,3-Benzodioxole-5-acetic acidBenzo-1,3-dioxole-5-acetic acidAI3-19940EINECS 220-679-9DTXSID80182792NSC 14364RefChem:565209DTXCID20105283220-679-93,4-(Methylenedioxy)phenylacetic acid2-(Benzo[d][1,3]dioxol-5-yl)acetic acid
Show more names
NSC 119057ASISCHEM D13365RARECHEM AL BO 0211TIMTEC-BB SBB000212(Benzodioxol-5-yl)acetic Acid2-(1,3-benzodioxol-5-yl)acetate
3,4-Methylenedioxyphenylacetic acidHomopiperonylic acid(1,3-Benzodioxol-5-yl)acetic Acid2-(1,3-benzodioxol-5-yl)acetic acidMFCD000145762-(2H-1,3-Benzodioxol-5-Yl)Acetic Acid1,3-Benzodioxol-5-ylacetic acidNSC-14364

Database identifiers

CAS
2861-28-1
PubChem CID
76115
DTXSID
DTXSID80182792
UNII
V73F6586V4
EC Number
220-679-9
Nikkaji
J13.730H

Properties

Computed structural properties

XLogP
1.4
Topological polar surface area
55.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
13

Physicochemical properties

Melting point
125 · 125-129 °C(lit.)
Boiling point
272.96 °C · 272.96°C (rough estimate)
Density
1.2933 · 1.2933 (rough estimate)
refractive index
1.45 · 1.4500 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
DMSO (Slightly), Methanol (Slightly)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29163990
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses3,4-(Methylenedioxy)phenylacetic acid is used as organic intermediates.

General Description3,4-(Methylenedioxy)phenylacetic acid (Homopiperonylic acid) is a 1, 3-benzodioxole derivative and its standard molar energy of combustion in oxygen was evaluated.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

Related reactions

3,391 records
New reaction record

Linked notes

Loading…