Basic information
- CAS
40397-98-6- Standard SMILES
Cc1ccc(C)c(N=C=O)c1- InChIKey
SOXVXJQIQVOCAY-UHFFFAOYSA-N- Molecular formula
- C9H9NO
- Average molar mass
- 147.17 g/mol
- Monoisotopic mass
- 147.06841391
Overview
2,5-dimethylphenyl isocyanate is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 5. It has a role as a hapten.
Names & identifiers
- Preferred name
- 2,5-Dimethylphenyl isocyanate
- IUPAC
- 2-isocyanato-1,4-dimethylbenzene
- English name
- 2,5-Dimethylphenyl isocyanate
- Molecular formula
- C9H9NO
- Molecular weight
- 147.17
Names & synonyms
2,5-Dimethylphenyl isocyanate2-isocyanato-1,4-dimethylbenzene2,5-dimethylphenylisocyanateBenzene, 2-isocyanato-1,4-dimethyl-2,5-dimethyl phenylisocyanate4UPG772T8KCHEBI:60097NSC-152098DTXSID10682271-ISOCYANATO-2,5-DIMETHYLBENZENERefChem:82968DTXCID6039760
Show more names
2-isocyanato-1,4-dimethyl-benzen2,5-DIMETHYLPHENYL ISOCYANATE 98%2,5-Dimethylphenyl isocyanate,98%2,5-DiMethylphenyl isocyanate, 98% 1GR
627-607-940397-98-6MFCD000138542,5-dimethylbenzenisocyanateNSC152098NSC 152098UNII-4UPG772T8KSCHEMBL31597
Database identifiers
- CAS
40397-98-6- PubChem CID
- 98605
- DTXSID
DTXSID1068227- ChEBI
CHEBI:60097- UNII
- 4UPG772T8K
- EC Number
- 627-607-9
- Nikkaji
- J410.659H
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Boiling point
- 210 °C · 210 °C(lit.)
- Density
- 1.043 g/mL · 1.043 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.532(lit.)
- Flash point
- 195 °F · 195 °F
- storage temp.
- 2 · 2-8°C
- form
- liquid
- Specific Gravity
- 1.043 · 1.043
- color
- Clear, colourless
- Sensitive
- Moisture Sensitive
- BRN
- 1100841 · 1100841
- InChI
- 1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3
- InChIKey
- SOXVXJQIQVOCAY-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C)c(c1)N=C=O
- CAS DataBase Reference
- 40397 · 40397-98-6(CAS DataBase Reference)
- FDA UNII
- 4 UPG772T8K · 4UPG772T8K
- EPA Substance Registry System
- 2 · Benzene, 2-isocyanato-1,4-dimethyl- (40397-98-6)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 227 · H227-H300-H315-H319-H330-H334-H335
- Precautionary statements
- 301 · P301+P310a-P304+P340-P305+P351+P338-P320-P330-P405-P501a
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 2206 · UN 2206 6.1/PG 3
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29291090 · 29291090
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- 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 L · 5.0 L (1.3 gallons) (liquid) or 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
H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, 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 45 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 (88.9%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2206 6.1/PG 3
- hs_code
- 29291090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- hazard_code
- Xn
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H227-H300-H315-H319-H330-H334-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 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
- P301+P310a-P304+P340-P305+P351+P338-P320-P330-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 2-isocyanato-1,4-dimethyl-: INACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers36 total
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
上海凌凯科技股份有限公司58950110 13124863828 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Syntechem Co.,Ltd[email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
百科源(成都)科技有限公司15021461747 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
上海纳谦化学科技有限公司13598610367 13598610367 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [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]
山东利腾生物科技有限公司15020019777 18663721413 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
上海泰坦科技股份有限公司18616708014 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Coresyn Pharmatech Co., Ltd.+86-571-86626709 +86-18157142896 · [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]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
山东子易医药有限公司13173053288 · [email protected]
河南威梯希化工科技有限公司0371-55135753 18003832934 · [email protected]
Additional notes
DefinitionChEBI: An isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 5.
Related reactions
13 records
Compound notes
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