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3-Fluoro-4-methoxybenzonitrile

HCID 2774548
NotesReactions
Basic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
331-62-4
Standard SMILES
COc1ccc(C#N)cc1F
InChIKey
FEEOVAOEPGQDTJ-UHFFFAOYSA-N
Molecular formula
C8H6FNO
Average molar mass
151.14 g/mol
Monoisotopic mass
151.04334198

Names & identifiers

Preferred name
3-Fluoro-4-methoxybenzonitrile
IUPAC
3-fluoro-4-methoxybenzonitrile
English name
3-Fluoro-4-methoxybenzonitrile
Molecular formula
C8H6FNO
Molecular weight
151.14

Names & synonyms

3-Fluoro-4-methoxybenzonitrile331-62-4DTXSID90379095RefChem:93911DTXCID90330121608-835-84-Cyano-2-fluoroanisoleMFCD002158353-Fluoro-4-methoxybenzonitileSCHEMBL3130993-fluoro-4-methoxy benzonitrile3-Fluoro-4-methoxybenzonitrile, 97%
Show more names
Phenyl Acetate Impurity 22Fluoromethoxybenzonitrile53-fluoro-4-methoxy-carbonitrile3-Fluoro-4-methoxybenzonitrile>3-Fluoro-4-methoxybenzonitrile98%3-Fluoro-4-methoxybenzonitrile 98%4-FLUORO-3-METHOXYBENZONITRILE, 98+%
CS-W002524PS-6574SY0164602-fluoro-4-cyanoanisole3-fluoro-4-methoxy-benzonitrileBenzonitrile, 3-fluoro-4-methoxy-3-fluoranyl-4-me3-fluoro-4-methoxybenzenecarbonitrile

Database identifiers

CAS
331-62-4
PubChem CID
2774548
DTXSID
DTXSID90379095
EC Number
608-835-8
Nikkaji
J1.298.330A

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
33 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
11
Formal charge
0
Complexity
174

Physicochemical properties

Melting point
97 · 97-101 °C
Boiling point
96 · 96-98°C/1mm
Density
1.18 · 1.18±0.1 g/cm3(Predicted)
Flash point
96 · 96-98°C/1mm
storage temp.
Sealed in dry,Room Temperature
form
powder to crystal
color
White to Almost white
InChI
1S/C8H6FNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChIKey
FEEOVAOEPGQDTJ-UHFFFAOYSA-N
SMILES
COc1ccc(cc1F)C#N
CAS DataBase Reference
331 · 331-62-4(CAS DataBase Reference)
UNSPSC Code
12352100 · 12352100
NACRES
22 · NA.22
Symbol(GHS)
6 · GHS06
Signal word
Danger
Hazard statements
302 · H302-H312-H315-H319-H331

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral];H311 (16.7%): Toxic in contact with skin [Danger Acute toxicity, dermal];H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H331 (16.7%): Toxic if inhaled [Danger Acute toxicity, inhalation];H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (33.3%);Acute Tox. 3 (16.7%);Skin Irrit. 2 (100%);Eye Irrit. 2 (100%);Acute Tox. 3 (16.7%);STOT SE 3 (16.7%)

Safety data

wgk
3
ridadr
3439
hs_code
29269090
risk_code
20/21/22-36/37/38
Signal word
Danger
Symbol(GHS)

Chemistry & industry

Upstream & downstream products

Upstream raw materials

4-Bromo-2-fluoroanisoleFerric chlorideN,N-DimethylformamideEthyl acetateWaterSodium carbonate

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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Hebei shuoxi biotechnology co. LTD+8613081092107
安徽合诺生物科技有限公司0555-2761852
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
上海赫文斯化工有限公司

Related reactions

25 records
New reaction record
HRID 52316 reaction equation
HRID 52316As reactantuspto-grants-1997_04
HRID 168157 reaction equation
HRID 168157As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 353049 reaction equation
HRID 353049As reactantuspto-grants-2004_06
HRID 358807 reaction equation
HRID 358807As productuspto-grants-1991_03
HRID 478612 reaction equation
HRID 478612As reactantuspto-grants-2003_11
HRID 626129 reaction equation
HRID 626129As productuspto-grants-2016_04
HRID 626130 reaction equation
HRID 626130As reactantuspto-grants-2016_04
HRID 626138 reaction equation
HRID 626138As reactantuspto-grants-2016_04
Page 1 of 4

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Precautionary statements
261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes
T,Xi
Risk Statements
20 · 20/21/22-36/37/38
Safety Statements
23 · 23-36/37/39-36-26
RIDADR
3439 · 3439
WGK Germany
3 · 3
Hazard Note
Toxic
HazardClass
6.1 · 6.1
PackingGroup
III
HS Code
29269090 · 29269090
Storage Class
11 · 11 - Combustible Solids
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)
GHS06
hazard_code
T,Xi
hazard_note
Toxic
safety_code
23-36/37/39-36-26
hazard_class
6.1
Storage Class
11 - Combustible Solids
packing_group
III
Hazard statements
H302-H312-H315-H319-H331
Limited Quantities
5.0 kg (11 lbs) (solid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements
P261-P280-P304+P340-P305+P351+P338-P405-P501a
15721252604 17321035817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [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]
石家庄斯迪亚诺精细化工有限公司0311-89250318 13582355795 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
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]
安徽合诺生物科技有限公司18455579438
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
Shanghai Safer Pharmaceutical Technology Co., Ltd.021-31761238 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
天津津御达化工科技有限公司022-58013646 13011382049 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
泰州市众致生物科技有限公司[email protected] 15066129350 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
越林试剂021-62960152 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
上海澄拓化工科技有限公司021-59904146 18001826933 · [email protected]
天津安浩生物科技有限公司[email protected]
上海纳谦化学科技有限公司13598610367 13598610367 · [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]