1,3-Benzodioxol-5-amine (HCID 84310)

이름 및 식별자

우선 이름: 1,3-Benzodioxol-5-amine
IUPAC: 1,3-benzodioxol-5-amine
현지명: 3,4-메틸렌다이옥시아닐린
영어명: 3,4-(Methylenedioxy)aniline
분자식: C7H7NO2
분자량: 137.14

이름 및 동의어

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

이름 더 보기

3,4-메틸렌다이옥시아닐린3,4-메틸렌다이옥시아닐린및그염류3,4-(메틸렌디옥시)아닐린enedioxy)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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 129

실험 및 물리화학적 성질

Physical DescriptionDark brown flakes; [Aldrich MSDS]

물리화학적 성질

녹는점: 39 · 39-41 °C(lit.)
끓는 점: 144 °C16 · 144 °C16 mm Hg(lit.)
밀도: 1.2528 · 1.2528 (rough estimate)
굴절률: 1.503 · 1.5030 (estimate)
인화점: 289 °F · 289 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 4.78 · 4.78±0.20(Predicted)
물리적 상태: 저융점 고체
색상: 짙은 갈색에서 검정색까지
수용성: 약간 용해됨
BRN: 4919 · 4919
화장품 원료 기능: 머리 염색
InChI: 1S/C7H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4,8H2
InChIKey: XGNXYCFREOZBOL-UHFFFAOYSA-N
SMILES: Nc1ccc2OCOc2c1
NIST: 1 · 1,3-Benzodioxol-5-amine(14268-66-7)
EPA: 1 · 1,3-Benzodioxol-5-amine (14268-66-7)

화학적 성질

dark brown to black low melting solid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 2건

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%)

독성 정보

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

규제 정보

Regulatory Information · 2건

Chemical: 1,3-Benzodioxol-5-amine

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

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29329970
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: 6.1
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Use ClassificationCosmetics -> Hair dyeing

General Manufacturing Information1,3-Benzodioxol-5-amine: INACTIVE

응용 분야 · 1건

용도3,4-(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.