Basic information
- CAS
117572-79-9- Standard SMILES
COc1ccc(C#N)cc1Br- InChIKey
QHWZMDRKTYTPEE-UHFFFAOYSA-N- Molecular formula
- C8H6BrNO
- Average molar mass
- 212.04 g/mol
- Monoisotopic mass
- 210.96327591
Names & identifiers
- Preferred name
- 3-Bromo-4-methoxybenzonitrile
- IUPAC
- 3-bromo-4-methoxybenzonitrile
- English name
- 3-Bromo-4-methoxybenzonitrile
- Molecular formula
- C8H6BrNO
- Molecular weight
- 212.04
Names & synonyms
3-Bromo-4-methoxybenzonitrile117572-79-9DTXSID20352917QHWZMDRKTYTPEE-UHFFFAOYSA-RefChem:93175DTXCID40303981601-486-2InChI=1/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H32-Bromo-4-cyanoanisole3-Bromo-4-methoxylbenzonitrileMFCD00143097Benzonitrile, 3-bromo-4-methoxy-
Show more names
AKOS B004290BUTTPARK 87\07-613-Bromo-p-anisyl cyanidePhloroglucinol Impurity 2293-Bromo-4-methoxy-carbonitrile3-Bromo-4-methoxybenzonitrile>Benzonitrile, 3-bromo-4-methoxy-
3-bromo-4-methoxy-benzonitrileMaybridge4_001971HMS1526J13STR082933-bromo-4-methoxybenzenecarbonitrile3-Bromo-4-methoxybenzonitrile, 99%CK2129AKOS000304734
Database identifiers
- CAS
117572-79-9- PubChem CID
- 736049
- DTXSID
DTXSID20352917- EC Number
- 601-486-2
- Nikkaji
- J728.231A
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 174
Experimental & physicochemical properties
LogP2.35
Physicochemical properties
- Melting point
- 122 · 122-124 °C (lit.)
- Boiling point
- 282.8 · 282.8±20.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Soluble in methanol.
- form
- powder to crystal
- color
- White to Light yellow to Light orange
- BRN
- 3246576 · 3246576
- InChI
- 1S/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
- InChIKey
- QHWZMDRKTYTPEE-UHFFFAOYSA-N
- SMILES
- COc1ccc(cc1Br)C#N
- CAS DataBase Reference
- 117572 · 117572-79-9(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Warning
- Hazard statements
- 301 · H301-H312+H332-H331-H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338-P304+P340-P501a-P264-P270-P271-P301+P310+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P405-P501
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38-52
- Safety Statements
- 26 · 26-36
- RIDADR
- 3439 · 3439
- WGK Germany
- 3 · 3
- Hazard Note
- Harmful/Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT 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
Warning
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3439
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38-52
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Harmful/Irritant
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H301-H312+H332-H331-H302-H312-H315-H319-H332-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. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P305+P351+P338-P304+P340-P501a-P264-P270-P271-P301+P310+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P405-P501
Chemistry & industry
Applications
Uses3-Bromo-4-methoxybenzonitrile is used to prepare 3-bromo-2-iodo-4-methoxy-benzonitrile. It is also used as pharmaceutical intermediates.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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]
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北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
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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]
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常州安轩化工有限公司13912302692 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
南京代盟化工有限公司02566880956 · [email protected]
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嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
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上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
无锡丽恒昇生物医药科技有限公司15250805028 15250805028 · [email protected]
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赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
陕西麟邦实业有限公司17709134430 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海澄拓化工科技有限公司021-59904146 18001826933 · [email protected]
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陕西缔都医药化工有限公司029-81024372 17792795018 · [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]
AN PharmaTech Co Ltd86(21)68097365 · [email protected]
苏州市晨科生物科技有限公司18662408853 · [email protected]
Accela ChemBio Inc.+1(858) 699-3322 · [email protected]
Related reactions
35 records
Compound notes
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