Basic information
- Standard SMILES
O=C=Nc1ccc2c(c1)OCO2- InChIKey
GTTXYMVUACJZRG-UHFFFAOYSA-N- Molecular formula
- C8H5NO3
- Average molar mass
- 163.13 g/mol
- Monoisotopic mass
- 163.02694302
Names & identifiers
- Preferred name
- 5-Isocyanato-1,3-dioxaindane
- IUPAC
- 5-isocyanato-1,3-benzodioxole
- English name
- 3,4-(Methylenedioxy)phenyl isocyanate
- Molecular formula
- C8H5NO3
- Molecular weight
- 163.13
Names & synonyms
3,4-(Methylenedioxy)phenyl isocyanate5-isocyanato-1,3-dioxaindaneRefChem:536453626-715-369922-28-75-isocyanato-1,3-benzodioxole5-isocyanato-2H-1,3-benzodioxole5-isocyanatobenzo[d][1,3]dioxoleMFCD018636921,3-Benzodioxol-5-yl isocyanate1,3-Benzodioxole, 5-isocyanato-SCHEMBL140824
Show more names
1,3-Benzodioxole,5-isocyanato-(9CI)1,3-Benzodioxol-5-yl isocyanate 99%3,5- (methyl) phenyl isocyanurate ester3,4-(Methylenedioxy)phenyl isocyanate 98%
3,4-(methylenedioxy)phenylisocyanate5-isocyanato-1,3-diSCHEMBL296488635-isocyanato-benzo[1,3]dioxoleDTXSID104112093,4-methylenedioxyphenylisocyanateGTTXYMVUACJZRG-UHFFFAOYSA-N3,4-methylenedioxyphenyl isocyanate
Database identifiers
- CAS
69922-28-7- PubChem CID
- 5223213
- DTXSID
DTXSID10411209- EC Number
- 626-715-3
- Nikkaji
- J1.169.862J
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 47.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 212
Physicochemical properties
- Melting point
- 48 · 48-51 °C(lit.)
- Boiling point
- 265.6 · 265.6±29.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- form
- fused solid
- color
- White to faint lemon crystalline
- InChI
- 1S/C8H5NO3/c10-4-9-6-1-2-7-8(3-6)12-5-11-7/h1-3H,5H2
- InChIKey
- GTTXYMVUACJZRG-UHFFFAOYSA-N
- SMILES
- O=C=Nc1ccc2OCOc2c1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H315-H317-H319-H334-H335
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 22 · 22-26-36
- RIDADR
- 3335 · UN 3335
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT, TOXIC
- HS Code
- 29329990 · 29329990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- UN 3335
- hs_code
- 29329990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 22-26-36
- hazard_class
- IRRITANT, TOXIC
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H317-H319-H334-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
Chemistry & industry
Applications
Uses3,4-(Methylenedioxy)phenyl isocyanate, an aryl isocyanate, is also known as 5-isocyanato-1,3-benzodioxole.
General Description3,4-(Methylenedioxy)phenyl isocyanate, an aryl isocyanate, is also known as 5-isocyanato-1,3-benzodioxole.
Upstream & downstream products
Upstream raw materials
Suppliers46 total
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
南京哈柏医药科技有限公司13376080562 13376090521 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
河南伊诺凯新材料有限公司13290191024 13290191024 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
常州言己生物科技有限公司0519-83556355 18015005120 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
箴德化工科技（上海）有限公司15601952568 · [email protected]
河南氢硅新材料科技有限公司00-18037331-859 18037331859 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
南京博米尔生物科技有限公司025-83453382-8005 · [email protected]
上海超岚化工科技中心（原上海巢莱）0-2022843681 15618226720 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
温州共赢化学有限公司0577-64498589 15325081899 · [email protected]
上海晶石医药科技有限公司021-000000 · [email protected]
北京迈瑞达科技有限公司010-82387566 · [email protected]
重庆臻格医药科技有限公司023-88654579 13637703915 · [email protected]
Changzhou Ansciep Chemical Co., Ltd.+86 519 86305871 · [email protected]
武汉爱默尔特科技有限公司027-888-4366503 13986279625 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
沈阳莫德医药科技有限公司024-23982345 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318584237 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
广州市禄涞医药科技有限公司13660253774 · [email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418684 +86-18949823763 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
山东优阜药业科技有限公司+86-0536-8226195 +86-13953676784
南京健傲医药科技有限公司18915922978 · [email protected]
山东子易医药有限公司13173053288 · [email protected]
Related reactions
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