Basic information
- Standard SMILES
N#Cc1cccc(CO)c1- InChIKey
PCOFIIVWHXIDGT-UHFFFAOYSA-N- Molecular formula
- C8H7NO
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.05276384
Names & identifiers
- Preferred name
- 3-(Hydroxymethyl)benzonitrile
- IUPAC
- 3-(hydroxymethyl)benzonitrile
- English name
- 3-Cyanobenzyl alcohol
- Molecular formula
- C8H7NO
- Molecular weight
- 133.15
Names & synonyms
874-97-53-(Hydroxymethyl)benzonitrileRefChem:495299628-968-53-Cyanobenzyl alcoholMFCD01321087m-cyanobenzyl alcohol3-hydroxymethyl-benzonitrile3-HYROXYMETHYLBENZONITRILEDTXSID50370442CL8196AKOS000249108
Show more names
3-CyanobenzeneMethanol3-Cyanobenzyl Alcohol >3-CYANOBENZYL ALCOHOL 98+%
SY0527893-(Hydroxymethyl)benzonitrile, >=98.0% (GC)3-cyanobenzylalcoholZ335244900Benzonitrile, 3-(hydroxymethyl)-3-hydroxymethylbenzonitrile3-HYROXYMETH(3-cyanophenyl)methanol
Database identifiers
- CAS
874-97-5- PubChem CID
- 2734677
- DTXSID
DTXSID50370442- EC Number
- 628-968-5
- Nikkaji
- J459.839C
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 147
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 28 · 28-32 °C
- Boiling point
- 165 °C · 165°C 16mm
- Density
- 1 · 1,13 g/cm3
- refractive index
- 1.5502 · 1.5502 (28.5℃)
- Flash point
- 109 °C · 109 °C
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- pka
- 13.9 · 13.90±0.10(Predicted)
- color
- Colorless to Light yellow to Light orange
- BRN
- 3235555 · 3235555
- InChI
- InChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2
- InChIKey
- PCOFIIVWHXIDGT-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC(CO)=C1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 23 · 23-36
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- F
- 10 · 10
- HazardClass
- IRRITANT
- HS Code
- 2926907090 · 2926907090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 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 CategoriesSkin Irrit. 2 (97.6%)
Safety data
- F
- 10
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3276
- hs_code
- 2926907090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 23-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
衢州明锋化工有限公司0570-3062502 13819002126;13819008176 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
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常州安轩化工有限公司13912302692 · [email protected]
黄石精驰医药有限公司17771967576; 17771967576 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
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天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
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上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
上海纳谦化学科技有限公司13598610367 13598610367 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [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]
天津荣燊化工有限公司18317763565; 18317763565 · [email protected]
Related reactions
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