Basic information
- CAS
622-58-2- Standard SMILES
Cc1ccc(N=C=O)cc1- InChIKey
MGYGFNQQGAQEON-UHFFFAOYSA-N- Molecular formula
- C8H7NO
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.05276384
Overview
4-tolyl isocyanate is an isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other. It has a role as an allergen and a hapten. It is a member of toluenes and a member of isocyanates.
Names & identifiers
- Preferred name
- 4-Methylphenyl isocyanate
- IUPAC
- 1-isocyanato-4-methylbenzene
- English name
- p-Tolyl isocyanate
- Molecular formula
- C8H7NO
- Molecular weight
- 133.15
Names & synonyms
p-Tolyl isocyanate622-58-21-Isocyanato-4-methylbenzene4-Tolyl isocyanate4-Methylphenyl isocyanatep-Isocyanatotoluenep-Toluene isocyanatep-Methylphenyl isocyanate4-Isocyanatotoluenepara-tolyl isocyanatep-TMIBTR9S4N53V
Show more names
P-TOLYISOCYANATEp-Tolylcarbonimidep-tolueneisocyanate
DTXSID2060755CHEBI:53732RefChem:100550DTXCID4043270210-743-4p-tolylisocyanateBenzene, 1-isocyanato-4-methyl-1-isocyanato-4-methyl-benzene
Database identifiers
- CAS
622-58-2- PubChem CID
- 69325
- DTXSID
DTXSID2060755- ChEBI
CHEBI:53732- UNII
- BTR9S4N53V
- EC Number
- 210-743-4
- Nikkaji
- J32.131A
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 141
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 155 · 155-156 °C(Solv: acetonitrile (75-05-8); hexane (110-54-3))
- Boiling point
- 70 · 70-72 °C/10 mmHg (lit.)
- Density
- 1.056 g/mL · 1.056 g/mL at 25 °C (lit.)
- vapor pressure
- 75.5 Pa · 75.5Pa at 25℃
- refractive index
- 20 · n20/D 1.531(lit.)
- Flash point
- 152 °F · 152 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- color
- Clear slightly brown
- Water Solubility
- 7.5 g/L · 7.5g/L at 20℃
- Sensitive
- Moisture Sensitive
- BRN
- 471494 · 471494
- InChI
- 1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
- InChIKey
- MGYGFNQQGAQEON-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1)N=C=O
- LogP
- 1.39 · 1.39
- CAS DataBase Reference
- 622 · 622-58-2(CAS DataBase Reference)
- FDA UNII
- 9 S4N53V · BTR9S4N53V
- NIST Chemistry Reference
- 1 · Benzene, 1-isocyanato-4-methyl-(622-58-2)
- EPA Substance Registry System
- p-Tolyl isocyanate (622-58-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H314-H317-H334-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38-42
- Safety Statements
- 23 · 23-26-45-36/37/39
- RIDADR
- 2206 · 2206
- WGK Germany
- 3 · 3
- RTECS
- 3681666 · DA3681666
- F
- 21 · 21
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- HS Code
- 29299010 · 29299010
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Corr. 1CSkin Sens. 1STOT SE 3
- REACH Registrations
- Inactive
- 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
H302 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 109 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Cease Manufacture Update: 26-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/10377
Hazard Classes and CategoriesAcute Tox. 4 (99.1%)
Safety data
- F
- 21
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DA3681666
- ridadr
- 2206
- hs_code
- 29299010
- risk_code
- 20/21/22-36/37/38-42
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 23-26-45-36/37/39
- hazard_class
- 6.1
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H314-H317-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)
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Corr. 1CSkin Sens. 1STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-isocyanato-4-methyl-: ACTIVE
Applications
Usesp-Tolyl isocyanate was used to study the catalytic role of supported Rhodium(I) complex toward the reductive carbonylation of nitrobenzene in DMF medium.
General Descriptionp-Tolyl isocyanate reacts with human serum albumin to form antigen which helps in detecting IgE antibodies in workers hypersensitive to toluene diisocyanate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
湖北佩孜医药科技有限公司0712-4220300 17720472265 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd[email protected]
Jinan Liheng Biotechnology Co., Ltd.15865262812 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [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]
南京圣亿来化工有限公司19951936396 · [email protected]
武汉威顺达科技发展有限公司86-027-88774375 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
武汉普洛夫生物科技有限公司17612776928 · [email protected]
苏州亚科科技股份有限公司0512-87182055 13451648594 · [email protected]
Xunteng International Trading Co.,Limited—
上海湄水化工科技有限公司021-60549325 18616193163
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海乐济生化科技有限公司+86-21-51762186 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
上海彤源化工有限公司021-021-69182866 13701855675 · [email protected]
上海容立化学科技有限公司021-69992220 13701886816 · [email protected]
上海康拓化工有限公司021-69185552 13701777608 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [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]
上海波以尔化工有限公司021-50182298 021-50180596 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
Additional notes
DefinitionChEBI: An isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other.
Related reactions
161 records
Compound notes
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