Basic information
- CAS
825-52-5- Standard SMILES
N#CC(=NO)c1ccccc1- InChIKey
MJCQFBKIFDVTTR-UHFFFAOYSA-N- Molecular formula
- C8H6N2O
- Average molar mass
- 146.15 g/mol
- Monoisotopic mass
- 146.04801281
Names & identifiers
- Preferred name
- 2-(Hydroxyimino)-2-phenylacetonitrile
- IUPAC
- 2-hydroxyimino-2-phenylacetonitrile
- English name
- 2-Hydroxyimino-2-phenylacetonitrile
- Molecular formula
- C8H6N2O
- Molecular weight
- 146.15
Names & synonyms
825-52-52-(hydroxyimino)-2-phenylacetonitrileBenzeneacetonitrile, alpha-(hydroxyimino)-DTXSID3061182RefChem:461039DTXCID9048300212-546-92-hydroxyimino-2-phenylacetonitrileN-Hydroxybenzimidoyl cyanideMFCD00035803phenylglyoxylonitrile oximeSCHEMBL44324
Show more names
Einecs 212-546-9α-Cyanobenzaldehyde oxime-Oximinophenylessigsurenitril(hydroxyimino)phenylacetonitrileα-(Hydroxyimino)benzeneacetonitrileALPHA-HYDROXIMINOPHENYLACETONITRILEN-HYDROXYBENZENECARBOXIMIDOYL CYANIDEBenzeneacetonitrile, a-(hydroxyiMino)-
alpha-oximinophenylacetonitrilealpha-Hydroxyiminobenzyl cyanideMJCQFBKIFDVTTR-UHFFFAOYSA-Nalpha-hydroxyiminophenylacetonitrile2-hydroxyimino-2-phenyl-acetonitrileSY277052DB-025900NS00022822
Database identifiers
- CAS
825-52-5- PubChem CID
- 69998
- DTXSID
DTXSID3061182- EC Number
- 212-546-9
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 56.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Melting point
- 128 · 128-130 °C(lit.)
- Boiling point
- 293.297 · 293.297±23.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.112 · 1.112±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- form
- crystalline solid
- pka
- 7.8 · 7.800±0.11(predicted)
- color
- Yellow
- InChI
- 1S/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H
- InChIKey
- MJCQFBKIFDVTTR-UHFFFAOYSA-N
- SMILES
- ON=C(C#N)c1ccccc1
- EPA Substance Registry System
- Benzeneacetonitrile, .alpha.-(hydroxyimino)- (825-52-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 2 · 2
- TSCA
- TSCA listed
- HS Code
- 2928009090 · 2928009090
- 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
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (51.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 77 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 (51.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 2928009090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetonitrile, .alpha.-(hydroxyimino)-: ACTIVE
Applications
Uses2-Hydroxyimino-2-phenylacetonitrile may be used in the synthesis of 2-t-butoxycarbonyloxyimino-2-phenylacetonitrile and o-chlorobenzyloxycarbonylimino-2-phenylacetonitrile.
Suppliers31 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
Aladdin Scientific[email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
河南伊诺凯新材料有限公司13290191024 13290191024 · [email protected]
上海渤腾医药科技有限公司13524892556 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [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]
郑州九亿时光新材料有限公司+86-15225627621 +86-13213167925 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
北京华威锐科化工科技有限公司89508211 18501085097 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
上海泰坦科技股份有限公司18616708014 · [email protected]
Shanghai Daken Advanced Materials Co.,Ltd+86-2158073036 · [email protected]
合肥瑞科昇生物科技有限公司0551-66336380 18956014586 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
金凯（辽宁）生命科技股份有限公司021-64272437 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
SUZHOU SENFEIDA CHEMICAL CO.,LTD+86-0512-83500002 +86-15195660023 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +8619957148339 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
河南威梯希化工科技有限公司0371-55135753 18003832934 · [email protected]
天津易创成医药技术有限公司022-83946278 13820503911 · [email protected]
苏州道澜生物医药科技有限公司13771737464 · [email protected]
Additional notes
DefinitionChEBI: (hydroxyimino)(phenyl)acetonitrile is a ketoxime. It is functionally related to an acetonitrile.
Related reactions
61 records
Compound notes
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