Basic information
- CAS
42872-83-3- Standard SMILES
Cc1ccc(Br)c(C#N)c1- InChIKey
AKCXJAVATJLYQM-UHFFFAOYSA-N- Molecular formula
- C8H6BrN
- Average molar mass
- 196.04 g/mol
- Monoisotopic mass
- 194.96836129
Names & identifiers
- Preferred name
- 2-Bromo-5-methylbenzonitrile
- IUPAC
- 2-bromo-5-methylbenzonitrile
- English name
- 2-Bromo-5-methylbenzonitrile
- Molecular formula
- C8H6BrN
- Molecular weight
- 196.04
Names & synonyms
2-Bromo-5-methylbenzonitrile42872-83-3DTXSID80502471RefChem:257385DTXCID70453281626-774-54-Bromo-3-cyanotolueneBenzonitrile, 2-bromo-5-methyl-MFCD110402812-Bromo-5-methylbenzonitrile, 97%6-Bromo-m-tolunitrileBenzonitrile,2-bromo-5-methyl-
Show more names
m-Tolunitrile, 6-bromo- (4CI)2-Bromo-5-methylbenzonitrile >2-Bromo-5-methylbenzonitrile 97%Benzonitrile, 2-bromo-5-methyl- (9CI)
5-Methyl-2-bromobenzonitrile2-bromo-5-methyl-benzonitrile2-Bromo-5-methyl benzonitrileSCHEMBL2730509SCHEMBL16957563SCHEMBL29728269AKCXJAVATJLYQM-UHFFFAOYSA-NCL8153
Database identifiers
- CAS
42872-83-3- PubChem CID
- 12557201
- DTXSID
DTXSID80502471- EC Number
- 626-774-5
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Melting point
- 61 · 61-65 °C
- Boiling point
- 290 °C · 290 °C
- Density
- 1.51 · 1.51
- Flash point
- 129 °C · 129 °C
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- soluble in Methanol
- form
- Crystalline Powder
- color
- Off-white to pale yellow
- InChI
- InChI=1S/C8H6BrN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3
- InChIKey
- AKCXJAVATJLYQM-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC(C)=CC=C1Br
- CAS DataBase Reference
- 42872 · 42872-83-3
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Warning
- Hazard statements
- 301 · H301+H311+H331-H315-H319-H302-H312-H332-H335
- Precautionary statements
- 304 · P304+P340-P305+P351+P338-P501a-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- RIDADR
- 3439 · 3439
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 2926907090 · 2926907090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3439
- hs_code
- 2926907090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xn
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H301+H311+H331-H315-H319-H302-H312-H332-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P304+P340-P305+P351+P338-P501a-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers100 total
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]
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北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
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南京圣亿来化工有限公司19951936396 · [email protected]
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TCI Europe320-37350700 · [email protected]
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成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
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南京多隆生物科技有限公司18905173768 · [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]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Accela ChemBio Inc.+1(858) 699-3322 · [email protected]
重庆奥舍生物化工有限公司023-63225655 13320248848 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
Related reactions
2 records
Compound notes
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