1,3-Benzodioxol-5-amine

HCID 84310CAS 14268-66-7
Substructure searchFind similar structures

Basic information

Standard SMILES
Nc1ccc2c(c1)OCO2
InChIKey
XGNXYCFREOZBOL-UHFFFAOYSA-N
Molecular formula
C7H7NO2
Average molar mass
137.14 g/mol
Monoisotopic mass
137.04767847

Names & identifiers

Preferred name
1,3-Benzodioxol-5-amine
IUPAC
1,3-benzodioxol-5-amine
English name
3,4-(Methylenedioxy)aniline
Molecular formula
C7H7NO2
Molecular weight
137.14

Names & synonyms

14268-66-73,4-(Methylenedioxy)aniline1,3-Benzodioxol-5-amineBenzo[d][1,3]dioxol-5-amine3,4-Methylenedioxyaniline5-Amino-1,3-benzodioxole4-Amino-1,2-methylenedioxybenzene5-AminobenzodioxoleMethylenedioxyaniline1-Amino-3,4-methylenedioxybenzeneAniline, 3,4-(methylenedioxy)-1-Amino-3,4-dimethylenedioxybenzene
Show more names
enedioxy)aniLAKOS BBS-00004239Paroxetine Impurity 625-Amino-1,3-benzodioxo4-aMino-1,3-benzodioxole3,4-Methylendioxyaniline
NSC 155176EINECS 238-161-61,2-(Methylenedioxy)-4-aminobenzeneNSC-1551761,3-benzodioxolan-6-amine(BENZO[1,3]DIOXOL-5-YL)AMINE2Q750587K8DTXSID8065743

Database identifiers

CAS
14268-66-7
PubChem CID
84310
DTXSID
DTXSID8065743
UNII
2Q750587K8
EC Number
238-161-6
Nikkaji
J25.385E

Properties

Computed structural properties

XLogP
0.9
Topological polar surface area
44.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
10

Experimental & physicochemical properties

Physical DescriptionDark brown flakes; [Aldrich MSDS]

Physicochemical properties

Melting point
39 · 39-41 °C(lit.)
Boiling point
144 °C16 · 144 °C16 mm Hg(lit.)
Density
1.2528 · 1.2528 (rough estimate)
refractive index
1.503 · 1.5030 (estimate)
Flash point
289 °F · 289 °F
storage temp.
Keep in dark place,Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (15.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (13.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (96.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (96.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (13.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (86.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 2 items

Chemical: 1,3-Benzodioxol-5-amine

3,4-Methylenedioxyaniline: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Chemicals with limited data availability that may be used in hair dyes overseas: Human health tier II assessment；IMAP assessments - 1,3-Benzodioxol-5-amine: Environment tier I assessment
Hazards SummaryAn irritant; May cause methemoglobinemia; [Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (15.7%)；Acute Tox. 4 (13.7%)；Skin Irrit. 2 (96.1%)；Eye Irrit. 2 (96.1%)；Acute Tox. 4 (13.7%)；STOT SE 3 (86.3%)

Toxicology

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

Regulatory information

Regulatory Information · 2 items

Chemical: 1,3-Benzodioxol-5-amine

3,4-Methylenedioxyaniline: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
hs_code
29329970
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

Use ClassificationCosmetics -> Hair dyeing
General Manufacturing Information1,3-Benzodioxol-5-amine: INACTIVE
Applications · 1 item

Uses3,4-(Methylenedioxy)aniline is an pharmaceutically important aniline derivative. It undergoes N-alkylation with cyclic secondary alkylamines in the presence of Shvo catalyst to yield N-arylpyrrolidines. 3,4-(Methylenedioxy)aniline was used in the synthesis of γ-glutamylanilides.

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]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海策嵘生物科技有限公司[email protected]
济南百隆化学有限公司[email protected] · [email protected]

Related reactions

194 records
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Linked notes

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